General Information of the Compound
Compound ID
CP0380348
Compound Name
2-[2-fluoro-4-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid
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Structure
Formula
C24H23FO5
Molecular Weight
410.441
Canonical SMILES
COc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(OCC(O)=O)c(F)c2)c1
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InChI
InChI=1S/C24H23FO5/c1-15-9-20(28-3)10-16(2)24(15)18-6-4-5-17(11-18)13-29-19-7-8-22(21(25)12-19)30-14-23(26)27/h4-12H,13-14H2,1-3H3,(H,26,27)
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InChIKey
NPYOAANRTJNYEB-UHFFFAOYSA-N
Physicochemical Property
logP
5.16054
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
64.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 122193735
ChEMBL ID
CHEMBL3628755
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 49.7 nM
   TI
   LI
   LO
   TS
2
EC50 = 54.2 nM
   TI
   LI
   LO
   TS