Metabolite S-Warfarin-S-Alcohol
- Name
- S-Warfarin-S-Alcohol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 98LBL83E6T
- CAS number
- Not Available
- Weight
- Average: 310.349
Monoisotopic: 310.12050906 - Chemical Formula
- C19H18O4
- InChI Key
- ZUJMMGHIYSAEOU-WFASDCNBSA-N
- InChI
- InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15-/m0/s1
- IUPAC Name
- 4-hydroxy-3-[(1S,3S)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one
- SMILES
- [H][C@@](C)(O)C[C@@]([H])(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
- Reactions
- Warfarin R-Warfarin-R-Alcohol, R-Warfarin-S-Alcohol, S-Warfarin-R-Alcohol, and S-Warfarin-S-Alcohol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.6291202 predictedDarkChem Lite v0.1.0 [M-H]- 170.55421 predictedDeepCCS 1.0 (2019) [M+H]+ 184.0661202 predictedDarkChem Lite v0.1.0 [M+H]+ 172.94978 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.9042202 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.2678 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 34946508
- BindingDB
- 50408940
- ZINC
- ZINC000003875290
- Predicted Properties
Property Value Source Water Solubility 0.0806 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.72 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 5.63 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 87.99 m3·mol-1 Chemaxon Polarizability 32.83 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