General Information of the Compound
Compound ID
CP0498320
Compound Name
(3R)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
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Structure
Formula
C30H35FO4
Molecular Weight
478.604
Canonical SMILES
CCC[C@H](CC(O)=O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(c2)C(C)(C)C)c1
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InChI
InChI=1S/C30H35FO4/c1-6-8-21(17-29(32)33)22-9-7-10-24(16-22)35-19-20-11-13-25(27(15-20)30(2,3)4)26-18-23(34-5)12-14-28(26)31/h7,9-16,18,21H,6,8,17,19H2,1-5H3,(H,32,33)/t21-/m1/s1
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InChIKey
GOFGLMCLGYEAQR-OAQYLSRUSA-N
Physicochemical Property
logP
7.7362
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 57706031
SID: 163545269
ChEMBL ID
CHEMBL2151296
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)  1
1
EC50 = 690 nM
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