General Information of the Compound
Compound ID
CP0554879
Compound Name
(2R)-2-amino-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol
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Structure
Formula
C13H19N3O
Molecular Weight
233.315
Canonical SMILES
CC(C)(C)c1ccc2[nH]c(nc2c1)[C@@H](N)CO
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InChI
InChI=1S/C13H19N3O/c1-13(2,3)8-4-5-10-11(6-8)16-12(15-10)9(14)7-17/h4-6,9,17H,7,14H2,1-3H3,(H,15,16)/t9-/m0/s1
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InChIKey
GIXPJPITZZAVRK-VIFPVBQESA-N
Physicochemical Property
logP
1.8525
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
74.93
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 89738675
ChEMBL ID
CHEMBL4468605
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: PT02752, Sodium channel protein type 10 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 106 nM
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