WARFARIN

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Synonyms
Status
Molecule Category Free-form
ATC B01AA03
UNII 5Q7ZVV76EI
EPA CompTox DTXSID5023742

Structure

InChI Key PJVWKTKQMONHTI-UHFFFAOYSA-N
Smiles CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI
InChI=1S/C19H16O4/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/h2-10,15,21H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16O4
Molecular Weight 308.33
AlogP 3.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 67.51
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 19
Enzyme Oxidoreductase
- 8.8 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 18.4-98.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -3.2-122.22
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 66.67-122.22
Homo sapiens
- 8.8 - - -3.2-31.6
Rattus norvegicus
- - - - 41-41
Sus scrofa
- 8.32 - - -

Related Entries

Cross References

Resources Reference
ChEBI 87732
ChEMBL CHEMBL1464
DrugBank DB00682
DrugCentral 2847
FDA SRS 5Q7ZVV76EI
Human Metabolome Database HMDB0001935
Guide to Pharmacology 6853
KEGG C01541
PubChem 54678486
SureChEMBL SCHEMBL3689
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