aspirin

Ligand Id: 4139
Ligand name aspirin

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 63.6
Molecular weight 180.04
XLogP 2.02
No. Lipinski's rules broken 0

Molecular properties generated using the CDK


Classification
Compound class Synthetic organic
Approved drug? Yes (source: FDA (no history prior to 1965))
DrugBank groups approved
IUPAC Name
2-(acetyloxy)benzoic acid
Synonyms
acetylsalicylic acid
Database Links
CAS Registry No. 50-78-2 (source: Scifinder)
ChEBI CHEBI:15365
ChEMBL Ligand CHEMBL25
DrugBank Ligand DB00945
Human Metabolome Database HMDB01879
PubChem CID 2244
Search Google for chemical match using the InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BSYNRYMUTXBXSQ
Wikipedia Aspirin
ZINC ZINC00000053
Comments
Aspirin is the prototypical cyclooxygenase inhibitor and inhibits the biosynthesis of prostaglandins. Aspirin acid also inhibits platelet aggregation and is used in the prevention of arterial and venous thrombosis.