Molecular Details
DICL_CP_0309761
- 2,6-di(propan-2-yl)phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309761
PubChem CID
Molecular Formula
C12H18O Molecular Weight
178.275 g/mol
Synonyms/Alias
[propofol; 2;6-DIISOPROPYLPHENOL; 2078-54-8; Diprivan; Disoprofol; Disoprivan; Fresofol; Diisopropylphenol; Ampofol; 2;6-Bis(1-methylethyl)phenol; Rapinovet; Propofolum; Phenol; 2;6-bis(1-methylethyl)...
InChI Key
OLBCVFGFOZPWHH-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
IUPAC Name
2,6-di(propan-2-yl)phenol
CAS Number
2042177-98-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
13 13 0 0 0 0 0 0 0 0999 V2000
2.5981 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 50000 (GABA-mimetic action) nM
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
22 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
2
logP
3.639
Complexity
56.2848
TPSA (Ų)
20.23
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1