General Information of the Compound
Compound ID
CP0945293
Compound Name
2-Methoxy-4-(4-(m-tolyl)-1H-imidazol-5-yl)phenol
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Structure
Formula
C17H16N2O2
Molecular Weight
280.327
Canonical SMILES
COc1cc(-c2[nH]cnc2-c2cccc(C)c2)ccc1O
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InChI
InChI=1S/C17H16N2O2/c1-11-4-3-5-12(8-11)16-17(19-10-18-16)13-6-7-14(20)15(9-13)21-2/h3-10,20H,1-2H3,(H,18,19)
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InChIKey
ZAWGOBAFKTYYRB-UHFFFAOYSA-N
Physicochemical Property
logP
3.76632
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
58.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 127048017
ChEMBL ID
CHEMBL3800027
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 3800 nM
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