Molecular Details
DICL_CP_0311037
- 2-[4-(2-methylpropyl)phenyl]acetic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0311037
PubChem CID
Molecular Formula
C12H16O2 Molecular Weight
192.258 g/mol
Synonyms/Alias
[Ibufenac; 1553-60-2; 4-Isobutylphenylacetic acid; Dytransin; Ibunac; 2-(4-isobutylphenyl)acetic acid; Isodilan; Medirex; (p-Isobutylphenyl)acetic acid; Benzeneacetic acid; 4-(2-methylpropyl)-; (4-iso...
InChI Key
CYWFCPPBTWOZSF-UHFFFAOYSA-N
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)
IUPAC Name
2-[4-(2-methylpropyl)phenyl]acetic 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
14 14 0 0 0 0 0 0 0 0999 V2000
-5.3860 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 1...
Experimental Data
Activity Data
Target Ion Channel
Acid-sensing ion channel 1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 1023293 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
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
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
4
logP
2.5122
Complexity
56.3238
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1