aspirin

Ligand id: 4139

Name: aspirin

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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 3
Topological polar surface area 63.6
Molecular weight 180.04
XLogP 1.42
No. Lipinski's rules broken 0

Molecular properties generated using the CDK
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (no history prior to 1965))
IUPAC Name
2-acetyloxybenzoic acid
Synonyms
Acetophen® | acetylsalicylic acid | Aspirin®
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.
Database Links
CAS Registry No. 50-78-2 (source: Scifinder)
ChEBI CHEBI:15365
ChEMBL Ligand CHEMBL25
DrugBank Ligand DB00945
GtoPdb PubChem SID 178100961
Immunopaedia Search aspirin
PubChem CID 2244
RCSB PDB Ligand AIN
Search Google for chemical match using the InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BSYNRYMUTXBXSQ
Search UniChem for chemical match using the InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BSYNRYMUTXBXSQ
Wikipedia Aspirin

Product suppliers

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Tocris
Aspirin
Cat. No. 4092