General Information of the Compound
Compound ID
CP0000036
Compound Name
(+-)-2-(p-isobutylphenyl)propionic acid
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Synonyms
Actiprofen
(RS)-Ibuprofen
15687-27-1
2-(4-Isobutylphenyl)propanoic acid
2-[4-(2-methylpropyl)phenyl]propanoic acid
4-Isobutylhydratropic acid
ACHES-N-PAIN
Act-3
Act-3 (TN)
Adex 200
Adran
Advil
Advil (TN)
Ak+C2278tren
Aktre (TN)
Alaxan
Alaxan (TN)
Algofen
Algoflex (TN)
Alivium (TN)
Am-Fam 400
Amelior
Amersol
Amibufen
Anafen
Anco
Andran
Anflagen
Antagil
Antalfene
Antarene
Antiflam
Apsifen
Apsifen-F
Arthrofen (TN)
Artofen
Artril
Artril 300
Balkaprofen
Betaprofen
Bloom
Bluton
Bonifen (TN)
Brofen
Brufanic
Brufen
Brufen (TN)
Brufen 400
Bruflam
Brufort
Buburone
Bufeno
Bufigen
Bugesic (TN)
Bukrefen
Bupron
Buracaps
Burana
Burana (TN)
Butylenin
Caldolor (TN)
Calprofen (TN)
Cap-Profen
Carol;Cesra
Citalgan
Cobo
Codral
Combiflam
Cunil
DOLO PUREN
Daiprophen
Dalsy
Dalsy (TN)
Dansida
Deep Relief
Dentigoa
Dibufen
Dignoflex
Dismenol (TN)
Diverin (TN)
Dolgirid
Dolgit
Dolgit (TN)
Dolibu
Dolmaral
Dolo-Dolgit
Dolo-Spedifen (TN)
Dolocyl
Dolofen
Dolofen-F
Dolofin
Dolofort
Dolofort (TN)
Dologel
Dolomax
Doloraz (TN)
Doloren
Dolormin
Dolormin (TN)
Doltibil
Dolven
Donjust B
Dorival
Dorival (TN)
Drin
Duafen
Duobrus
Dura-Ibu
Dysdolen
Easifon
Ebufac
Ebufac (TN)
Emflam
Emflam-200
EmuProfen (TN)
Epobron
Eputex
Ergix
Espidifen (TN)
Esprenit
Eve (TN)
Exneural
Faspic
Femadon
Femafen
Femapirin
Femidol
Fenbid (TN)
Fenbid;Fendol
Fenpaed (TN)
Fenspan
Fibraflex
Finalflex (TN)
Galprofen (TN)
Gelufene
Gofen
Grefen
Gynofug
Haltran
Hedex (TN)
Herron Blue (TN)
I 4883
I-profen (TN)
IB-100
IBU-Ratiopharm (TN)
IBUFEN (TN)
IBUPROPHEN
IP 82
IP-82
IP82
Ibalgin (TN)
Ibol
Ibren
Ibu
Ibu-Attritin
Ibu-Tab
Ibu-Tab 200
Ibu-Vivimed (TN)
Ibu-slo
Ibu-slow
IbuHEXAL (TN)
Ibubest
Ibubeta
Ibucasen
Ibudol
Ibudolor
Ibufen
Ibuflamar
Ibufug
Ibugel
Ibugel (TN)
Ibugen
Ibugesic
Ibuhexal
Ibulagic
Ibular
Ibulav
Ibuleve
Ibuleve (TN)
Ibulgan
Ibum (TN)
Ibumax (TN)
Ibumed
Ibumerck
Ibumetin
Ibumetin (TN)
Ibupirac
Ibuprin
Ibuprocin
Ibuprofen
Ibuprofene
Ibuprofeno
Ibuprofenum
Ibuprohm
Ibuprom (TN)
Ibuprophen
Ibuprosyn (TN)
Ibusal
Ibutid
Ibux (TN)
Ibuxin (TN)
Ifen
Inabrin
Inflam
Inoven
Ipren
Ipren (TN)
Irfen
Isodol
Jenaprofen
Junifen
Kesan
Kratalgin
Kratalgin (TN)
Lamidon
Lebrufen
Librofem
Lidifen
Liptan
Lopane
Malafene
Manypren
Medicol (TN)
Medipren
Melfen
Mensoton
Midol
Midol 200
Moment
Moment (TN)
Motrin
Motrin (TN)
Motrin IB
Mynosedin
Nagifen-D
Napacetin
Narfen
Narfen (TN)
Neo-Helvagit
Neo-Mindol
Neobrufen
Neobrufen (TN)
Neofen (TN)
Nerofen
Noalgil
Nobafon
Nobfelon
Nobfen
Nobgen
Noritis
Norton
Norvectan (TN)
Novadol
Novo-Profen
Novogent
Novogent N
Novoprofen
Nuprilan
Nuprin
Nuprin (TN)
Nureflex (TN)
Nurofen
Nurofen (TN)
Optifen
Opturem
Oralfene
Orbifen (TN)
Ostarin
Ostofen
Ozonol
Paduden
Panafen
Panafen (TN)
Pantrop
Paxofen
Pedia-Profen
PediaProfen
Perifar (TN)
Perofen
Proartinal
Profen
Profin (TN)
Proflex
Provon
Quadrax
RD 13621
Rafen
Ranofen
Ratiodolor (TN)
Rebugen
Relcofen
Retard (TN)
Rhinadvil
Rimafen (TN)
Rofen
Roidenin
Rufen
Rufin
Rupan
Sadefen
Salivia
Salprofen
Salvarina (TN)
Seclodin
Sednafen
Seklodin
Seskafen
Siyafen
Solpaflex
Solpaflex (TN)
Solufen
Spedifen (TN)
Speedpain NANO (TN)
Spidifen (TN)
Stelar
Sugafen
Suprafen
Suspren
Syntofene
Tab-Profen
Tabalon
Tabalon 400
Tatanal
Tempil
Tofen
Togal N
Tonal
Trendar
U 18573
U-18,573
U-18573
UCB 79171
Unipron
Upfen
Upfen (TN)
Uprofen
Urem
VUFB 9649
Zafen
Zofen
ibuprofen
p-Isobutylhydratropic acid
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Structure
Formula
C13H18O2
Molecular Weight
206.285
Canonical SMILES
CC(C)Cc1ccc(cc1)C(C)C(O)=O
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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)
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InChIKey
HEFNNWSXXWATRW-UHFFFAOYSA-N
CAS
58560-75-1
15687-27-1
Physicochemical Property
logP
3.0732
Rotatable Bonds
4
Heavy Atom Count
15
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
15

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 3672
SID: 14822381
ChEMBL ID
CHEMBL521
DrugBank ID
DB01050
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 1258.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01062, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  3
1
Activity = 0.07102 nM
   TI
   LI
   LO
   TS
2
Activity = 2.690033 nM
   TI
   LI
   LO
   TS
3
IC50 = 860 nM
   TI
   LI
   LO
   TS
Protein ID: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 1080 nM
   TI
   LI
   LO
   TS
2
IC50 = 25530 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 100 nM
2 IC50 = 1100 nM
3 IC50 = 1400 nM
4 IC50 = 1790 nM
5 IC50 = 2000 nM
6 IC50 = 3300 nM
7 IC50 = 4200 nM
8 IC50 = 5326 nM
9 IC50 = 6200 nM
10 IC50 = 8000 nM
11 IC50 = 8910 nM
12 IC50 = 14500 nM
13 IC50 = 30000 nM
14 IC50 = 36000 nM
15 IC50 = 80000 nM
Protein ID: PT04064, Solute carrier family 22 member 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ibuprofen )
Drug Name Ibuprofen
Indication
Pain
Approved
Target(s)
C-X-C chemokine receptor type 1 (CXCR1)
Inhibitor
C-X-C chemokine receptor type 2 (CXCR2)
Inhibitor
Interleukin-8 (IL8)
Inhibitor
Prostaglandin G/H synthase 2 (COX-2)
Inhibitor