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Record Information
Version3.6
Creation Date2013-07-09 16:06:02 UTC
Update Date2016-02-11 08:15:04 UTC
HMDB IDHMDB60899
Secondary Accession NumbersNone
Metabolite Identification
Common NameTiclopidine N-oxide
DescriptionTiclopidine N-oxide is a metabolite of ticlopidine. Ticlopidine (trade name Ticlid) is an antiplatelet drug in the thienopyridine family. Like clopidogrel, it is an adenosine diphosphate (ADP) receptor inhibitor. It is used in patients in whom aspirin is not tolerated, or in whom dual antiplatelet therapy is desirable. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H14ClNOS
Average Molecular Weight279.785
Monoisotopic Molecular Weight279.048462472
IUPAC Name5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
Traditional Name5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
CAS Registry NumberNot Available
SMILES
[O-][N+]1(CC2=CC=CC=C2Cl)CCC2=C(C1)C=CS2
InChI Identifier
InChI=1/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2
InChI KeyInChIKey=YEICEJCPALKCAT-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
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 Solubility0.0053 mg/mLALOGPS
logP2.15ALOGPS
logP3.07ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)19.48ChemAxon
pKa (Strongest Basic)0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.88 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.37 m3·mol-1ChemAxon
Polarizability28.66 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
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 IDDBMET00096
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 LinkHMDB60899
Metagene LinkHMDB60899
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available