Basic Molecular Information

Basic Information

DICL ID
DICL_CP_0312270
PubChem CID
Molecular Formula
C13H18O2
Molecular Weight
206.285 g/mol
Synonyms/Alias
[ibuprofen; 15687-27-1; 2-(4-Isobutylphenyl)propanoic acid; Motrin; Brufen; Advil; Nurofen; Dolgit; Liptan; Medipren; Nuprin; Anflagen; Buburone; Butylenin; Ibuprocin; Lamidon; Ebufac; Ibumetin; Mynos...
InChI Key
HEFNNWSXXWATRW-UHFFFAOYSA-N
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)
IUPAC Name
2-[4-(2-methylpropyl)phenyl]propanoic acid
CAS Number
15687-27-1

Structure Information

Chemical Structure Visualization

SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF

15 15 0 0 0 0 0 0 0 0999 V2000
-5.5321 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0349 0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 1...

Experimental Data

Activity Data

Target Ion Channel
Acid-sensing ion channel 1a
Uniprot Accession Number
Function
Negative Allosteric Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
98% inhibition at 3mM

Experimental Conditions

pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte

Binding Information

Binding Site
Not specified
Binding Site Residue
Not specified

Disease Information

Related Disease
Not specified

References

URL
N/A (Not available)
PMID
Patent
N/A (Not available)

Computed Properties

Heavy Atom Count
15
Rotatable Bonds
4
logP
3.0732
Complexity
61.0348
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1
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