COUMARIN

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Synonyms
Status
Molecule Category Free-form
UNII A4VZ22K1WT
EPA CompTox DTXSID7020348

Structure

InChI Key ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Smiles O=c1ccc2ccccc2o1
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O2
Molecular Weight 146.14
AlogP 1.79
Hydrogen Bond Acceptor 2.0
Polar Surface Area 30.21
Heavy Atoms 11.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A Cytochrome P450 2A6
- - - - 98.19
Enzyme Lyase
- - - 48 -
Enzyme Oxidoreductase
- - - - 15.1-15.1
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - - 8.1
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 5-98
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 7.6-116.63
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 99.05-116.63
Glycine max
- - - - 15-15.1
Homo sapiens
- - - 48 7.6-98.19
Rattus norvegicus
- - - - 30-30.2
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 0-73

Cross References

Resources Reference
ChEBI 28794
ChEMBL CHEMBL6466
DrugBank DB04665
DrugCentral 738
FDA SRS A4VZ22K1WT
Human Metabolome Database HMDB0001218
KEGG C05851
PDB COU
PubChem 323
SureChEMBL SCHEMBL6252
ZINC ZINC000000074709
CONTENTS