General Information of the Compound
Compound ID
CP0962223
Compound Name
3-((4,5-difluoro-2-methylphenoxy)methyl)benzoic acid
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Structure
Formula
C15H12F2O3
Molecular Weight
278.254
Canonical SMILES
Cc1cc(F)c(F)cc1OCc1cccc(C(=O)O)c1
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InChI
InChI=1S/C15H12F2O3/c1-9-5-12(16)13(17)7-14(9)20-8-10-3-2-4-11(6-10)15(18)19/h2-7H,8H2,1H3,(H,18,19)
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InChIKey
HYBDYLAAORNZBK-UHFFFAOYSA-N
Physicochemical Property
logP
3.55042
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 155154149
ChEMBL ID
CHEMBL4847582
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: PT06353, Mas-related G-protein coupled receptor member X4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 500 nM
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