Metabolite R-10(S)-Hydroxywarfarin

Name
R-10(S)-Hydroxywarfarin
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 324.332
Monoisotopic: 324.099773615
Chemical Formula
C19H16O5
InChI Key
BPZSPAZBZFZZBN-NVXWUHKLSA-N
InChI
InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3/t15-,17-/m1/s1
IUPAC Name
4-hydroxy-3-[(1R,2S)-2-hydroxy-3-oxo-1-phenylbutyl]-2H-chromen-2-one
SMILES
[H][C@@](O)(C(C)=O)[C@]([H])(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
Reactions
External Links
Human Metabolome Database
HMDB0142561
ChemSpider
57643565
ZINC
ZINC000005167101
Predicted Properties
PropertyValueSource
Water Solubility0.207 mg/mLALOGPS
logP1.9ALOGPS
logP1.95ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)5.48ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.28 m3·mol-1ChemAxon
Polarizability32.63 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon