General Information of the Compound
Compound ID
CP0551218
Compound Name
3-[4-[2-(3-methylphenyl)ethynyl]phenyl]propanoic acid
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Structure
Formula
C18H16O2
Molecular Weight
264.324
Canonical SMILES
Cc1cccc(c1)C#Cc1ccc(CCC(O)=O)cc1
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InChI
InChI=1S/C18H16O2/c1-14-3-2-4-17(13-14)10-9-15-5-7-16(8-6-15)11-12-18(19)20/h2-8,13H,11-12H2,1H3,(H,19,20)
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InChIKey
UMARYHSQZWNPOL-UHFFFAOYSA-N
Physicochemical Property
logP
3.41202
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
20

"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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PubChem ID
CID: 25150120
SID: 56482358
ChEMBL ID
CHEMBL454257
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
EC50 = 43.65 nM
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