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Showing metabocard for Cevimeline (HMDB0014331)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5) Show 5 proteinsXML
enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:35 UTC
HMDB IDHMDB0014331
Secondary Accession Numbers
  • HMDB14331
Metabolite Identification
Common NameCevimeline
DescriptionCevimeline is only found in individuals that have used or taken this drug. It is a parasympathomimetic and muscarinic agonist, with particular effect on M3 receptors. It is indicated by the Food and Drug Administration for the treatment of dry mouth associated with Sjögren's syndrome. [Wikipedia ] Muscarinic agonists such as cevimeline bind and activate the muscarinic M1 and M3 receptors. The M1 receptors are common in secretory glands (exocrine glands such as salivary and sweat glands), and their activation results in an increase in secretion from the secretory glands. The M3 receptors are found on smooth muscles and in many glands which help to stimulate secretion in salivary glands, and their activation generally results in smooth muscle contraction and increased glandular secretions. Therefore, as saliva excretion is increased, the symptoms of dry mouth are relieved.
Structure
Data?1582753166
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014331 (Cevimeline)


  Mrv0541 04191212102D          

 13 15  0  0  0  0            999 V2000
   -0.4743    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5042   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.1047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014331 (Cevimeline)

HMDB0014331
     RDKit          3D
Cevimeline
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6400    1.0074   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.4065   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.8436    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.0919    0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0869   -1.3609    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.3955   -0.4751 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.4006    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    0.2823    1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.0613    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.4024   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.3497   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.9547   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    1.1757    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    1.8266    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    1.4677   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.2825    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.5953   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -2.2386    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -1.2003    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -0.1232    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    1.4932    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -1.8021    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -1.0814    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4306   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.3664   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.6054   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    1.7963   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    0.7733   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    2.2430    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.9610   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6  2  1  0
 13  8  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END
Download

3D SDF for HMDB0014331 (Cevimeline)


  Mrv0541 04191212102D          

 13 15  0  0  0  0            999 V2000
   -0.4743    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5042   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.1047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014331

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1O[C@@]2(CS1)CN1CCC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1

> <INCHI_KEY>
WUTYZMFRCNBCHQ-LHIURRSHSA-N

> <FORMULA>
C10H17NOS

> <MOLECULAR_WEIGHT>
199.313

> <EXACT_MASS>
199.103084861

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.890825721634357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.996406311666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.594400747003007

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
55.92209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cevimelina

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014331 (Cevimeline)

HMDB0014331
     RDKit          3D
Cevimeline
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6400    1.0074   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.4065   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.8436    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.0919    0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0869   -1.3609    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.3955   -0.4751 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.4006    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    0.2823    1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.0613    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.4024   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.3497   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.9547   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    1.1757    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    1.8266    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    1.4677   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.2825    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.5953   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -2.2386    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -1.2003    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -0.1232    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    1.4932    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -1.8021    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -1.0814    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4306   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.3664   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.6054   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    1.7963   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    0.7733   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    2.2430    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.9610   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6  2  1  0
 13  8  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END
Download

PDB for HMDB0014331 (Cevimeline)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -0.885   0.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.425   0.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.195  -1.261   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.425  -2.595   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.885  -2.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.885  -1.468   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.425  -1.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.623   0.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.115  -1.261   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.941  -2.382   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.333  -1.723   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       2.137  -0.195   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       3.684  -2.462   0.000  0.00  0.00           C+0
CONECT    1    2    9    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    9                                                       
CONECT    6    1    7                                                       
CONECT    7    6    4                                                       
CONECT    8    9   12                                                       
CONECT    9    5    1    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0014331 (Cevimeline)

COMPND    HMDB0014331
HETATM    1  C1  UNL     1       3.640   1.007  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.300   0.406  -0.823  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.362   0.844   0.066  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.411  -0.092   0.304  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.087  -1.361   0.790  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.427  -1.396  -0.475  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.472   0.401   1.433  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.881   0.282   1.108  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.234  -1.061   0.713  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.507  -1.402  -0.577  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.489  -0.350  -0.881  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.262   0.955  -1.119  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.223   1.176   0.030  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.496   1.827   0.342  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.169   1.468  -1.270  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.313   0.283   0.044  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.094   0.595  -1.873  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.463  -2.239   0.689  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.495  -1.200   1.794  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.264  -0.123   2.382  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.300   1.493   1.637  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.003  -1.802   1.513  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.333  -1.081   0.563  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.121  -2.431  -0.582  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.273  -1.366  -1.408  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.066  -0.605  -1.785  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.578   1.796  -1.263  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.880   0.773  -2.042  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.220   2.243   0.362  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.280   0.961  -0.260  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    6   17
CONECT    3    4
CONECT    4    5    7   11
CONECT    5    6   18   19
CONECT    7    8   20   21
CONECT    8    9   13
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   26
CONECT   12   13   27   28
CONECT   13   29   30
END
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SMILES for HMDB0014331 (Cevimeline)

CC1O[C@@]2(CS1)CN1CCC2CC1
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INCHI for HMDB0014331 (Cevimeline)

InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyspiro(1,3-oxathiolane-5,3)quinuclidineChEBI
CevimelinaChEBI
CevimelinumChEBI
Sni 2011ChEBI
Cevimeline hydrochloride hemihydrateHMDB
Cevimeline hydrochloride hydrateHMDB
AF 102bHMDB
AF 102b, (cis-(+))-isomerHMDB
AF 102b, (trans)-isomerHMDB
AF-102bHMDB
FKS 508HMDB
FKS-508HMDB
Cevimeline hydrochlorideHMDB
EvoxacHMDB
Chemical FormulaC10H17NOS
Average Molecular Weight199.313
Monoisotopic Molecular Weight199.103084861
IUPAC Name(2R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]
Traditional Namecevimelina
CAS Registry Number107233-08-9
SMILES
CC1O[C@@]2(CS1)CN1CCC2CC1
InChI Identifier
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1
InChI KeyWUTYZMFRCNBCHQ-LHIURRSHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative Parents
Substituents
  • Azaspirodecane
  • Quinuclidine
  • Piperidine
  • Monothioacetal
  • Oxathiolane
  • Tertiary amine
  • Tertiary aliphatic amine
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point201 - 203 °C (hydrochloride salt)Not Available
Boiling PointNot AvailableNot Available
Water Solubility2.41 g/LNot Available
LogP1.3Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.41 g/LALOGPS
logP1.46ALOGPS
logP1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)8.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.92 m³·mol⁻¹ChemAxon
Polarizability21.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.29931661259
DarkChem[M-H]-141.14331661259
DeepCCS[M+H]+138.28730932474
DeepCCS[M-H]-135.89130932474
DeepCCS[M-2H]-170.59130932474
DeepCCS[M+Na]+145.22630932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.732859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CevimelineCC1O[C@@]2(CS1)CN1CCC2CC12223.8Standard polar33892256
CevimelineCC1O[C@@]2(CS1)CN1CCC2CC11500.7Standard non polar33892256
CevimelineCC1O[C@@]2(CS1)CN1CCC2CC11556.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cevimeline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-9800000000-f9b0cb9ddc216c929dae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cevimeline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 10V, Positive-QTOFsplash10-0udi-0390000000-a9317566475310dfb9542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 20V, Positive-QTOFsplash10-0udi-0940000000-c5e2336602619ed91e552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 40V, Positive-QTOFsplash10-00di-0900000000-6a44aaa6e306fb80ad272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 10V, Negative-QTOFsplash10-006t-8900000000-ae003d0d186a0888e3412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 20V, Negative-QTOFsplash10-0002-2900000000-ab3d393931afc348ac3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 40V, Negative-QTOFsplash10-0a4i-9000000000-90db392adc26e272e5ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 10V, Positive-QTOFsplash10-0udi-0090000000-52c1bd0f2b61174e2b702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 20V, Positive-QTOFsplash10-0udi-0090000000-52c1bd0f2b61174e2b702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 40V, Positive-QTOFsplash10-05fr-2900000000-22c4abd86a9ca8e576e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 10V, Negative-QTOFsplash10-0002-0900000000-c68541184104553670ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 20V, Negative-QTOFsplash10-0002-0900000000-1f35ab19be4dd41a4ab72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cevimeline 40V, Negative-QTOFsplash10-05fr-4900000000-1d04e0df29d5d4923d2b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00185 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00185 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00185
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21864737
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCevimeline
METLIN IDNot Available
PubChem Compound25137844
PDB IDNot Available
ChEBI ID3568
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Dimethylaniline monooxygenase [N-oxide-forming] 1
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
This protein is involved in the oxidative metabolism of a variety of xenobiotics such as drugs and pesticides. Form I catalyzes the N-oxygenation of secondary and tertiary amines.
Gene Name:
FMO1
Uniprot ID:
Q01740
Molecular weight:
60310.285
References
  1. Washio T, Arisawa H, Kohsaka K, Yasuda H: Identification of human drug-metabolizing enzymes involved in the metabolism of SNI-2011. Biol Pharm Bull. 2001 Nov;24(11):1263-6. [PubMed:11725960 ]
  2. Washio T, Kohsaka K, Arisawa H, Masunaga H: Pharmacokinetics and metabolism of the novel muscarinic receptor agonist SNI-2011 in rats and dogs. Arzneimittelforschung. 2003;53(1):26-33. [PubMed:12608011 ]
Enzyme Details
2. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Washio T, Arisawa H, Kohsaka K, Yasuda H: Identification of human drug-metabolizing enzymes involved in the metabolism of SNI-2011. Biol Pharm Bull. 2001 Nov;24(11):1263-6. [PubMed:11725960 ]
  2. Washio T, Kohsaka K, Arisawa H, Masunaga H: Pharmacokinetics and metabolism of the novel muscarinic receptor agonist SNI-2011 in rats and dogs. Arzneimittelforschung. 2003;53(1):26-33. [PubMed:12608011 ]
Enzyme Details
3. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Washio T, Arisawa H, Kohsaka K, Yasuda H: Identification of human drug-metabolizing enzymes involved in the metabolism of SNI-2011. Biol Pharm Bull. 2001 Nov;24(11):1263-6. [PubMed:11725960 ]
  2. Washio T, Kohsaka K, Arisawa H, Masunaga H: Pharmacokinetics and metabolism of the novel muscarinic receptor agonist SNI-2011 in rats and dogs. Arzneimittelforschung. 2003;53(1):26-33. [PubMed:12608011 ]
Enzyme Details
4. Muscarinic acetylcholine receptor M3
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:
CHRM3
Uniprot ID:
P20309
Molecular weight:
66127.4
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Li X, Azlina A, Karabasil MR, Purwanti N, Hasegawa T, Yao C, Akamatsu T, Hosoi K: Degradation of submandibular gland AQP5 by parasympathetic denervation of chorda tympani and its recovery by cevimeline, an M3 muscarinic receptor agonist. Am J Physiol Gastrointest Liver Physiol. 2008 Jul;295(1):G112-G123. doi: 10.1152/ajpgi.00359.2007. Epub 2008 May 1. [PubMed:18450949 ]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
5. Muscarinic acetylcholine receptor M1
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:
CHRM1
Uniprot ID:
P11229
Molecular weight:
51420.4
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Fisher A, Heldman E, Gurwitz D, Haring R, Karton Y, Meshulam H, Pittel Z, Marciano D, Brandeis R, Sadot E, Barg Y, Pinkas-Kramarski R, Vogel Z, Ginzburg I, Treves TA, Verchovsky R, Klimowsky S, Korczyn AD: M1 agonists for the treatment of Alzheimer's disease. Novel properties and clinical update. Ann N Y Acad Sci. 1996 Jan 17;777:189-96. [PubMed:8624083 ]