coumarin Indications/Contra | FAERs-F | FAERs-M | Orange Bk | BioActivity |

Stem definitionDrug idCAS RN
738 91-64-5

Description:

MoleculeDescription

Molfile Inchi Smiles

Synonyms:

  • coumarin
  • 1,2-Benzopyrone
  • 2-Chromenone
effective in reducing edema following crush & thermal injury; structure in Merck Index, 9th ed, #2547; Coumarin itself occurs in the Tonka bean
  • Molecular weight: 146.15
  • Formula: C9H6O2
  • CLOGP: 1.41
  • LIPINSKI: 0
  • HAC: 2
  • HDO: 0
  • TPSA: 26.30
  • ALOGS: -2.16
  • ROTB: 0

Drug dosage:

None

ADMET properties:

PropertyValueReference
BA (Bioavailability) 3 % Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H
Vd (Volume of distribution) 1.10 L/kg Lombardo F, Berellini G, Obach RS
CL (Clearance) 23.60 mL/min/kg Lombardo F, Berellini G, Obach RS
fu (Fraction unbound in plasma) 0.17 % Lombardo F, Berellini G, Obach RS
t_half (Half-life) 0.80 hours Lombardo F, Berellini G, Obach RS

Approvals:

None

FDA Adverse Event Reporting System (Female)

None

FDA Adverse Event Reporting System (Male)

None

Pharmacologic Action:

SourceCodeDescription
CHEBI has role CHEBI:51121 fluorescent dye

Drug Use (View source of the data)

None

Acid dissociation constants calculated using MoKa v3.0.0

None

Orange Book patent data (new drug applications)

None

Orange Book exclusivity data (new drug applications)

None

Bioactivity Summary:

TargetClassPharosUniProtActionTypeActivity value
(-log[M])
Mechanism
action
Bioact sourceMoA source
Carbonic anhydrase 1 Enzyme Ki 5.51 CHEMBL
Carbonic anhydrase 4 Enzyme Ki 5.17 CHEMBL
Carbonic anhydrase 5A, mitochondrial Enzyme Ki 5.03 CHEMBL
Carbonic anhydrase 5B, mitochondrial Enzyme Ki 5.28 CHEMBL
Carbonic anhydrase 2 Enzyme Ki 5.04 CHEMBL
Carbonic anhydrase 3 Enzyme Ki 5.25 CHEMBL
Carbonic anhydrase 14 Enzyme Ki 7.32 CHEMBL
Carbonic anhydrase 7 Enzyme Ki 5.48 CHEMBL
Carbonic anhydrase 12 Enzyme Ki 5.05 CHEMBL
Carbonic anhydrase 9 Enzyme Ki 5.04 CHEMBL
Carbonic anhydrase 6 Enzyme Ki 5.70 CHEMBL
Amine oxidase [flavin-containing] A Enzyme IC50 4.39 CHEMBL
Amine oxidase [flavin-containing] B Enzyme IC50 4.92 CHEMBL
Carbonic anhydrase 13 Enzyme Ki 5.04 CHEMBL
Carbonic anhydrase 15 Enzyme Ki 4.40 CHEMBL

External reference:

IDSource
C0010206 UMLSCUI
D07751 KEGG_DRUG
766936008 SNOMEDCT_US
768600002 SNOMEDCT_US
373307003 SNOMEDCT_US
005531 NDDF
2898 RXNORM
90944001 SNOMEDCT_US
A4VZ22K1WT UNII
323 PUBCHEM_CID
CHEBI:28794 CHEBI
CHEMBL6466 ChEMBL_ID
COU PDB_CHEM_ID
DB04665 DRUGBANK_ID
C030123 MESH_SUPPLEMENTAL_RECORD_UI

Pharmaceutical products:

None