EcoDrugPlus


Trade Names	ACHES-N-PAIN ADVIL ADVIL LIQUI-GELS ADVIL MIGRAINE LIQUI-GELS CALDOLOR CAP-PROFEN CHILDREN'S ADVIL CHILDREN'S ADVIL-FLAVORED CHILDREN'S ELIXSURE CHILDREN'S IBUPROFEN CHILDREN'S MOTRIN IBU IBU-TAB IBU-TAB 200 IBUPRIN IBUPROFEN IBUPROHM INFANT'S ADVIL JUNIOR STRENGTH ADVIL JUNIOR STRENGTH IBUPROFEN JUNIOR STRENGTH MOTRIN MEDIPREN MIDOL MIDOL LIQUID GELS MOTRIN MOTRIN IB MOTRIN MIGRAINE PAIN NUPRIN PEDIATRIC ADVIL RUFEN TAB-PROFEN
Synonyms	Aches-n-pain Advil Advil liqui-gels Advil migraine liqui-gels Anadin joint pain Anadin liquifast Anadin period pain relief Anadin ultra Apsifen Apsifen-f Arthrofen 200 Arthrofen 400 Arthrofen 600 Brufen ret Burana
Status
Molecule Category	Free-form
ATC	C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
UNII	WK2XYI10QM
EPA CompTox	DTXSID5020732

Datasets:

Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

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Similarity

SubStructure


InChI Key	HEFNNWSXXWATRW-UHFFFAOYSA-N
Smiles	CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChI	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.28
AlogP	3.07
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	15.0

Mechanism of Action	Action	Reference
Cyclooxygenase inhibitor	INHIBITOR	ISBN Wikipedia

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	20-100
Enzyme Oxidoreductase	-	100-860	-	-	6.33-100
Enzyme Protease Aspartic protease Aspartic protease AD clan Aspartic protease A22A subfamily Aspartic protease A22A regulatory subfamily	-	-	-	-	41
Enzyme	-	100-860	-	-	6.33-100
Ion channel Ligand-gated ion channel Acid-sensing ion channel	-	-	-	-	92
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family	-	-	-	-	41
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	-6.6-111.68
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	6.3

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	-	-	-	56.6
Cricetulus griseus	-	-	-	-	98.25-111.68
Escherichia coli	-	-	-	-	37
Homo sapiens	-	290	-	-	-6.6-100
Mus musculus	-	390-860	-	-	8.22-87.36
Oryctolagus cuniculus	-	-	-	-	54
Ovis aries	-	-	-	-	53.26-100
Rattus norvegicus	-	600	-	-	0.139-100
Staphylococcus aureus	-	-	-	-	39-100
Streptococcus pneumoniae	-	-	-	-	37

Target Conservation


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

Environmental Exposure

Countries
Croatia
Hungary
India
Romania
Slovakia
South Africa
Spain
Sweden
Vietnam

Cross References

Resources	Reference
ChEBI	5855
ChEMBL	CHEMBL521
DrugBank	DB01050
DrugCentral	1407
FDA SRS	WK2XYI10QM
Human Metabolome Database	HMDB0001925
Guide to Pharmacology	2713
KEGG	C01588
PDB	IBP
PharmGKB	PA449957
PubChem	3672
SureChEMBL	SCHEMBL3001
ZINC	ZINC38141759


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).

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).

IBUPROFEN

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Environmental Exposure

Cross References