General Information of the Compound
Compound ID
CP0406066
Compound Name
3-[4-[[2-(4-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
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Structure
Formula
C24H24O4
Molecular Weight
376.452
Canonical SMILES
CCOc1ccc(cc1)-c1ccccc1COc1ccc(CCC(O)=O)cc1
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InChI
InChI=1S/C24H24O4/c1-2-27-21-14-10-19(11-15-21)23-6-4-3-5-20(23)17-28-22-12-7-18(8-13-22)9-16-24(25)26/h3-8,10-15H,2,9,16-17H2,1H3,(H,25,26)
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InChIKey
RYLBJLSFPNGAFO-UHFFFAOYSA-N
Physicochemical Property
logP
5.3485
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 57521913
SID: 137279472
ChEMBL ID
CHEMBL2058526
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 = 4466.84 nM
   TI
   LI
   LO
   TS
Protein ID: PT04427, Free fatty acid receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2187.76 nM
   TI
   LI
   LO
   TS