Metabolite (S)9-hydroxywarfarin
- Name
- (S)9-hydroxywarfarin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 324.332
Monoisotopic: 324.099773615 - Chemical Formula
- C19H16O5
- InChI Key
- VWPOOGUJHILMTJ-IBGZPJMESA-N
- InChI
- InChI=1S/C19H16O5/c1-12(20)11-19(23,13-7-3-2-4-8-13)16-17(21)14-9-5-6-10-15(14)24-18(16)22/h2-10,21,23H,11H2,1H3/t19-/m0/s1
- IUPAC Name
- 4-hydroxy-3-[(1S)-1-hydroxy-3-oxo-1-phenylbutyl]-2H-chromen-2-one
- SMILES
- CC(=O)C[C@](O)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
- Reactions
- Warfarin (R)9-hydroxywarfarin and (S)9-hydroxywarfarin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.39674 predictedDeepCCS 1.0 (2019) [M+H]+ 173.75475 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.62186 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 57470294
- Predicted Properties
Property Value Source Water Solubility 0.208 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.9 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 5.35 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.08 m3·mol-1 Chemaxon Polarizability 32.82 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon