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Record Information
Version3.6
Creation Date2013-07-04 18:58:47 UTC
Update Date2016-02-11 08:12:42 UTC
HMDB IDHMDB60777
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Hydroxyemedastine
Description5-Hydroxyemedastine is a metabolite of emedastine. Emedastine difumarate (Emadine) is a second generation antihistamine used in eye drops to treat allergic conjunctivitis. It's mechanism of action is a H1 receptor antagonist. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H26N4O2
Average Molecular Weight318.4139
Monoisotopic Molecular Weight318.205576096
IUPAC Name1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazol-5-ol
Traditional Name1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzodiazol-5-ol
CAS Registry NumberNot Available
SMILES
CCOCCN1C(=NC2=C1C=CC(O)=C2)N1CCCN(C)CC1
InChI Identifier
InChI=1S/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3
InChI KeyInChIKey=JNLXTCQXMDMAOC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Dialkylarylamine
  • Diazepane
  • 1,4-diazepane
  • Benzenoid
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP2.42ALOGPS
logP1.78ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)8.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area53.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity92.46 m3·mol-1ChemAxon
Polarizability36.6 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00752
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60777
Metagene LinkHMDB60777
METLIN IDNot Available
PubChem Compound14356144
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available