General Information of the Compound
Compound ID
CP0486080
Compound Name
2,6-dimethoxy-4-(4-phenyl-5-propan-2-yl-1H-imidazol-2-yl)phenol
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Structure
Formula
C20H22N2O3
Molecular Weight
338.407
Canonical SMILES
COc1cc(cc(OC)c1O)-c1nc(c([nH]1)C(C)C)-c1ccccc1
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InChI
InChI=1S/C20H22N2O3/c1-12(2)17-18(13-8-6-5-7-9-13)22-20(21-17)14-10-15(24-3)19(23)16(11-14)25-4/h5-12,23H,1-4H3,(H,21,22)
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InChIKey
BKIDQCHQYNOAQT-UHFFFAOYSA-N
Physicochemical Property
logP
4.5899
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
67.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 154667070
ChEMBL ID
CHEMBL4471548
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: PT06318, Sphingomyelin phosphodiesterase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 70 nM
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