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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6466
CHEMBL6466
Compound Name COUMARIN
ChEMBL Synonyms COUMARIN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C9H6O2

Additional synonyms for CHEMBL6466 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1Oc2ccccc2C=C1
Standard InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Standard InChI Key ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL6466

Molecule Features

CHEMBL6466 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov COUMARIN
The Cochrane Collaboration COUMARIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
146.1 146.0368 1.9 0 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.39 1.39 1 11 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL6466. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PubChem SID: 11533015 SID: 144204692 SID: 144209625 SID: 144210377 SID: 170465665 SID: 17389959 SID: 26753034 SID: 26753035 SID: 56422867 SID: 74390
Wikipedia Coumarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6466



ACToR 91-64-5
Atlas coumarin
BindingDB 12342
Brenda 6345 2835 51215
ChEBI 28794
DrugBank DB04665
DrugCentral 738
eMolecules 494397
EPA CompTox Dashboard DTXSID7020348
FDA SRS A4VZ22K1WT
Human Metabolome Database HMDB0001218
IBM Patent System F6646ED28E46FC4EE18397DA38EEB3BB
KEGG Ligand C05851
LINCS LSM-2519
Mcule MCULE-5433669098
Metabolights MTBLC28794
MolPort MolPort-000-881-054
Nikkaji J3.218B
NMRShiftDB 10008786
PDBe COU
PubChem 323
PubChem: Thomson Pharma 15321560
Recon coumarin
Selleck coumarin
SureChEMBL SCHEMBL6252
ZINC ZINC000000074709

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZYGHJZDHTFUPRJ-UHFFFAOYSA-N spacer
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