Synonyms
Status
Molecule Category Free-form
ATC M01AE04
UNII RA33EAC7KY
EPA CompTox DTXSID9023045

Structure

InChI Key RDJGLLICXDHJDY-UHFFFAOYSA-N
Smiles CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChI
InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O3
Molecular Weight 242.27
AlogP 3.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 96.37-160.19
Homo sapiens
- - - -

Related Entries

Cross References

Resources Reference
ChEBI 5004
ChEMBL CHEMBL1297
DrugBank DB00573
DrugCentral 1154
FDA SRS RA33EAC7KY
Human Metabolome Database HMDB0014713
Guide to Pharmacology 4820
KEGG C06997
PharmGKB PA449597
PubChem 3342
SureChEMBL SCHEMBL3797