Trade Names
Synonyms
Status
Molecule Category Free-form
UNII S747T1ERAJ
EPA CompTox DTXSID3022611

Structure

InChI Key XRCFXMGQEVUZFC-UHFFFAOYSA-N
Smiles COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChI
InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O3
Molecular Weight 252.27
AlogP 2.86
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Vitamin K-dependent gamma-carboxylase inhibitor INHIBITOR ISBN PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 0-1.3
Cricetulus griseus
- - - - 74.63-75.63

Related Entries

Cross References

Resources Reference
ChEBI 133809
ChEMBL CHEMBL712
DrugBank DB01125
DrugCentral 222
FDA SRS S747T1ERAJ
Human Metabolome Database HMDB0015257
Guide to Pharmacology 6960
KEGG D07457
PharmGKB PA164746467
PubChem 2197
SureChEMBL SCHEMBL49379
ZINC ZINC000100015486