Metabolite 7-Hydroxyticlopidine
- Name
- 7-Hydroxyticlopidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 279.785
Monoisotopic: 279.048462472 - Chemical Formula
- C14H14ClNOS
- InChI Key
- GWHGEZHHJDSDMI-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)7-16-8-11-5-6-18-14(11)13(17)9-16/h1-6,13,17H,7-9H2
- IUPAC Name
- 5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-7-ol
- SMILES
- OC1CN(CC2=CC=CC=C2Cl)CC2=C1SC=C2
- Reactions
- Ticlopidine 7-Hydroxyticlopidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.8879089 predictedDarkChem Lite v0.1.0 [M-H]- 153.21156 predictedDeepCCS 1.0 (2019) [M+H]+ 163.2483089 predictedDarkChem Lite v0.1.0 [M+H]+ 155.56956 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.8648089 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.0684 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013921
- ChemSpider
- 10579582
- ChEBI
- 145218
- ChEMBL
- CHEMBL3526245
- Predicted Properties
Property Value Source Water Solubility 0.0122 mg/mL ALOGPS logP 3.1 ALOGPS logP 3.28 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 13.62 Chemaxon pKa (Strongest Basic) 6.28 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.47 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 75.43 m3·mol-1 Chemaxon Polarizability 28.78 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon