Molecular Details
DICL_CP_0325773
- 2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0325773
PubChem CID
Molecular Formula
C19H32O2 Molecular Weight
292.463 g/mol
Synonyms/Alias
[57717-80-3; CGP 7930; CGP7930; CGP-7930; 2;6-di-tert-butyl-4-(3-hydroxy-2;2-dimethylpropyl)phenol; 2;6-ditert-butyl-4-(3-hydroxy-2;2-dimethylpropyl)phenol; 28-99-9; ZAM4WWA5Y4; CHEMBL1256697; 3;5-BIS...
InChI Key
XLWJPQQFJNGUPA-UHFFFAOYSA-N
InChI
InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8...
IUPAC Name
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
CAS Number
57717-80-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
53 53 0 0 0 0 0 0 0 0999 V2000
-2.9906 -2.3696 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 -2.2548 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -2.334...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Blocker
Species
Murine coronavirus (strain A59) (MHV-A59) (Murine hepatitis virus)
IC50
IC50: 2300 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
−60 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
3
logP
4.5482
Complexity
90.0776
TPSA (Ų)
40.46
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
1