General Information of the Compound
Compound ID
CP0578281
Compound Name
3-[[4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]methyl]benzoic acid
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Structure
Formula
C25H20O5
Molecular Weight
400.43
Canonical SMILES
CCc1oc2ccccc2c1C(=O)c1ccc(OCc2cccc(c2)C(O)=O)cc1
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InChI
InChI=1S/C25H20O5/c1-2-21-23(20-8-3-4-9-22(20)30-21)24(26)17-10-12-19(13-11-17)29-15-16-6-5-7-18(14-16)25(27)28/h3-14H,2,15H2,1H3,(H,27,28)
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InChIKey
GBOFFMIAQODQII-UHFFFAOYSA-N
Physicochemical Property
logP
5.5034
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
76.74
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: 168295895
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 15600 nM
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