IBUFENAC

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Search structure


Synonyms	(p-isobutylphenyl)acetic acid Dytransin Ibufenac NSC-99976 RD 11654 RD-11654
Status
Molecule Category	UNKNOWN
UNII	5V4WIX44VI
EPA CompTox	DTXSID0044107


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CYWFCPPBTWOZSF-UHFFFAOYSA-N
Smiles	CC(C)Cc1ccc(CC(=O)O)cc1
InChI	InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.26
AlogP	2.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	14.0

Bioactivity

Mechanism of Action	Action	Reference
Cyclooxygenase inhibitor	INHIBITOR	PubMed PubMed


Protein: Cyclooxygenase Description: Prostaglandin G/H synthase 1 Organism : Homo sapiens P23219 ENSG00000095303











Protein: Cyclooxygenase Description: Prostaglandin G/H synthase 2 Organism : Homo sapiens P35354 ENSG00000073756

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	5500	-	-	14

Assay Description	Organism	Bioactivity	Reference
Tested for inhibition of edema growth in rat	Rattus norvegicus	32.0 %
Inhibition of mouse COX2-mediated arachidonic acid oxygenation at 10 uM preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds	Mus musculus	14.0 %

Related Entries

Cross References

Resources	Reference
ChEBI	76158
ChEMBL	CHEMBL341812
DrugCentral	3293
FDA SRS	5V4WIX44VI
PharmGKB	PA166049187
PubChem	15250
SureChEMBL	SCHEMBL24244
ZINC	ZINC000000001549

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).