General
Preferred name
COUMARIN
Synonyms
Cis-o-coumarinic acid lactone ()
Nci-c07103 ()
Tonka bean camphor ()
Coumarinum ()
Coumarin (prohibited) ()
Cumarin ()
O-hydroxycinnamic acid lactone ()
NSC-8774 ()
1,2-benzopyrone ()
Lodema ()
Coumarinic lactone ()
P&D ID
PD002499
CAS
91-64-5
Tags
natural product
drug
available
Drug indication
Discovery agent
Drug Status
experimental
approved
withdrawn
Max Phase
Phase 4
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Coumarin is an edema modifier, known to stimulate macrophages to degrade extracellular albumin, allowing faster resorption of edematous fluids. It has anti-cancer, anti-inflammation, anti-virus and other pharmacological activities. (BOC Sciences Bioactive Compounds)
Compound Sets
18
BOC Sciences Bioactive Compounds
coumarin-cas-91-64-5-item-84-100542
ChEMBL Approved Drugs
CHEMBL6466
ChEMBL Drugs
CHEMBL6466
Drug Repurposing Hub
DrugBank
DB04665
DrugCentral
738
DrugCentral Approved Drugs
738
DrugMAP
DM0N8ZM
DrugMatrix
JUMP-Target 1 Compound Set
323
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL6466
MedChem Express Bioactive Compound Library
HY-N0709
NPC Screening Collection
ReFrame library
Selleckchem Bioactive Compound Library
coumarin
TargetMol Bioactive Compound Library
T0775
The Spectrum Collection
Withdrawn 2.0
w180
External IDs
41
Properties
(calculated by RDKit )
Molecular Weight
146.04
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
1.79
TPSA
30.21
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.53
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolism
Anti-infection
Target
Factor Xa
VK
CA1, CA12, CA14, CA2, CA4, CA6, CA9, CYP2A6
CA14
Influenza Virus
Immunology & Inflammation related
Indication
ulcerative colitis, asthma, celiac disease
Disease Area
gastroenterology, pulmonary
MOA
vitamin K antagonist
ATC
B
Toxicity type
hepatic
Solubility
Soluble in Chloroform (Slightly), Methanol (Slightly)
Source data