General Information of the Compound
Compound ID
CP0392632
Compound Name
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid
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Structure
Formula
C24H20O3
Molecular Weight
356.421
Canonical SMILES
Cc1cccc(C)c1-c1cccc(COc2ccc(cc2)C#CC(O)=O)c1
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InChI
InChI=1S/C24H20O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,16H2,1-2H3,(H,25,26)
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InChIKey
NFEZHSZDSTVRHS-UHFFFAOYSA-N
Physicochemical Property
logP
4.98554
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 67972848
ChEMBL ID
CHEMBL4281238
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 380 nM
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