ibuprofen

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Ligands
ibuprofen

Ligand id: 2713

Name: ibuprofen

Structure and Physico-chemical Properties

2D Structure

Calculated Physico-chemical Properties
Hydrogen bond acceptors	2
Hydrogen bond donors	1
Rotatable bonds	4
Topological polar surface area	37.3
Molecular weight	206.13
XLogP	5.34
No. Lipinski's rules broken	1

Molecular properties generated using the CDK

Classification
Compound class	Synthetic organic
Approved drug?	Yes (source: FDA (1974))

IUPAC Name
2-[4-(2-methylpropyl)phenyl]propanoic acid

IUPAC Name

2-[4-(2-methylpropyl)phenyl]propanoic acid

International Nonproprietary Names
INN number	INN
2118	ibuprofen

Synonyms
Advil®
Brufen®
ibuprofen lysine
ibuprofen sodium
Motrin®
Nurofen®
U-18573

Synonyms

Advil®

Brufen®

ibuprofen lysine

ibuprofen sodium

Motrin®

Nurofen®

U-18573

Database Links
BindingDB Ligand	50009859
CAS Registry No.	15687-27-1 (source: ChEBI)
ChEBI	CHEBI:5855
ChEMBL Ligand	CHEMBL521
DrugBank Ligand	DB01050
Human Metabolome Database	HMDB01925
PharmGKB Drug	PA449957
PubChem CID	3672
Search Google for chemical match using the InChIKey	HEFNNWSXXWATRW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone	HEFNNWSXXWATRW
Search PubMed clinical trials	ibuprofen
Search PubMed titles	ibuprofen
Search PubMed titles/abstracts	ibuprofen
Wikipedia	Ibuprofen

Comments
Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID). The approved drug is a racemic mixture of the (R)- and (S)-stereoisomers. The (S)-enantiomer is more active, and the (R)-enantiomer is converted in the body to the (S)-enantiomer. We show the non-isomeric molecule to represent the mixture.

Comments

Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID).

The approved drug is a racemic mixture of the (R)- and (S)-stereoisomers. The (S)-enantiomer is more active, and the (R)-enantiomer is converted in the body to the (S)-enantiomer. We show the non-isomeric molecule to represent the mixture.