General Information of the Compound
Compound ID
CP0406070
Compound Name
3-[4-(Biphenyl-2-ylmethoxy)phenyl]propanoic Acid
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Structure
Formula
C22H20O3
Molecular Weight
332.399
Canonical SMILES
OC(=O)CCc1ccc(OCc2ccccc2-c2ccccc2)cc1
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InChI
InChI=1S/C22H20O3/c23-22(24)15-12-17-10-13-20(14-11-17)25-16-19-8-4-5-9-21(19)18-6-2-1-3-7-18/h1-11,13-14H,12,15-16H2,(H,23,24)
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InChIKey
XSJPYCVLPLDEIV-UHFFFAOYSA-N
Physicochemical Property
logP
4.9498
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 23136477
SID: 121267862
ChEMBL ID
CHEMBL1688455
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 = 1905.46 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3600 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 10000 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 = 371.54 nM
   TI
   LI
   LO
   TS