General Information of the Compound
Compound ID
CP0943456
Compound Name
3-((4-isopropylphenoxy)methyl)benzoic acid
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Structure
Formula
C17H18O3
Molecular Weight
270.328
Canonical SMILES
CC(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1
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InChI
InChI=1S/C17H18O3/c1-12(2)14-6-8-16(9-7-14)20-11-13-4-3-5-15(10-13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
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InChIKey
CJNBIZCLHOSLTO-UHFFFAOYSA-N
Physicochemical Property
logP
4.0872
Rotatable Bonds
5
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: 3288323
ChEMBL ID
CHEMBL4871766
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 = 1000 nM
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