General Information of the Compound
Compound ID
CP0448850
Compound Name
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
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Structure
Formula
C21H23FO6
Molecular Weight
390.407
Canonical SMILES
CCC(=O)c1ccc(OCCCCOc2ccc(F)c(c2)C(O)=O)c(C)c1O
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InChI
InChI=1S/C21H23FO6/c1-3-18(23)15-7-9-19(13(2)20(15)24)28-11-5-4-10-27-14-6-8-17(22)16(12-14)21(25)26/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26)
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InChIKey
RFEQZFYDZPGTDR-UHFFFAOYSA-N
Physicochemical Property
logP
4.36862
Rotatable Bonds
10
Heavy Atom Count
28
Polar Areas
93.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 90643902
ChEMBL ID
CHEMBL3287711
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: PT01491, Metabotropic glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 124 nM
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