General Information of the Compound
Compound ID
CP0542338
Compound Name
2,6-dimethoxy-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)phenol
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Structure
Formula
C15H18N2O3
Molecular Weight
274.32
Canonical SMILES
COc1cc(cc(OC)c1O)-c1nc2CCCCc2[nH]1
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InChI
InChI=1S/C15H18N2O3/c1-19-12-7-9(8-13(20-2)14(12)18)15-16-10-5-3-4-6-11(10)17-15/h7-8,18H,3-6H2,1-2H3,(H,16,17)
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InChIKey
FWLXXMYXVXNWNA-UHFFFAOYSA-N
Physicochemical Property
logP
2.6783
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
67.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 154667057
ChEMBL ID
CHEMBL4585573
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 = 420 nM
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