Metabolite R-8-Hydroxywarfarin
- Name
- R-8-Hydroxywarfarin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B17XQ0EE0Y
- CAS number
- Not Available
- Weight
- Average: 324.332
Monoisotopic: 324.099773615 - Chemical Formula
- C19H16O5
- InChI Key
- BHBOXPNWDGYJNB-CQSZACIVSA-N
- InChI
- InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3/t14-/m1/s1
- IUPAC Name
- 4,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one
- SMILES
- [H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C(O)=CC=C2
- Reactions
- Warfarin R-8-Hydroxywarfarin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.84358 predictedDeepCCS 1.0 (2019) [M+H]+ 176.20155 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.68596 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013885
- ChemSpider
- 32815445
- ChEBI
- 175133
- ChEMBL
- CHEMBL3544607
- ZINC
- ZINC000005159760
- Predicted Properties
Property Value Source Water Solubility 0.0514 mg/mL ALOGPS logP 2.92 ALOGPS logP 3.09 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 5.34 Chemaxon pKa (Strongest Basic) -4.4 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 88.84 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