warfarin

Ligand id: 6853

Name: warfarin

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 63.6
Molecular weight 308.1
XLogP 5.34
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1954))
IUPAC Name
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
International Nonproprietary Names
INN number INN
341 warfarin
Synonyms
Coumadin® | Marevan® | panwarfin
Database Links
CAS Registry No. 81-81-2
ChEMBL Ligand CHEMBL1464
DrugBank Ligand DB00682
PubChem CID 54678486
Search Google for chemical match using the InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PJVWKTKQMONHTI
Search PubMed clinical trials warfarin
Search PubMed titles warfarin
Search PubMed titles/abstracts warfarin
Search UniChem for chemical match using the InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PJVWKTKQMONHTI
Wikipedia Warfarin
Comments
PubChem CID 54678486 is an enatiomeric mixture of the much more active S-form (CID 54688261) and the R-form (CID 54684598) [2]. This reference also reviews important pharmacogenomic aspects of this drug but note the application of this has become controversial (see the PharmKB drug link). Note also there is also a tautomeric variant depicted as CID 54689812. Marketed formulations may specify warfarin sodium (CID 16204922) or warfarin potassium (CID 23706212).