Molecular Details
DICL_CP_0310961
- 3-hydroxy-3-phenylpiperidin-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310961
PubChem CID
Molecular Formula
C11H13NO2 Molecular Weight
191.23 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
WHSXWARBKAFMCU-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c13-10-11(14,7-4-8-12-10)9-5-2-1-3-6-9/h1-3,5-6,14H,4,7-8H2,(H,12,13)
IUPAC Name
3-hydroxy-3-phenylpiperidin-2-one
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 28 0 0 0 0 0 0 0 0999 V2000
-0.6329 -1.2475 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -0.3014 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 -0.667...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 1/2/3 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: >800000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 ℃
Test Method
Binding assay ([3H] BTX-B )
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
1
logP
0.7842
Complexity
52.5825
TPSA (Ų)
49.33
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2