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Propofol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: low

General Information

Common Name: Propofol
IUPAC Name: 2,6-di(propan-2-yl)phenol
Molecular Formula: C12H18O
SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)O
Inchi: 1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
Inchi Key: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Cas No: 2078-54-8

Functional Group

Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 4943
Zinc: ZINC968303
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.27
Mass (g/mol) 178.136
Molar Refractivity 57.63
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 18
Boiling Point (°C@760.00mm Hg) 254.00 to 256.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1) 5.6
Fraction Csp3 0.50
LogP 3.639
iLOGP 2.69
XLOGP3 3.79
WLOGP 3.64
MLOGP 3.33
ESOL Log S -3.54
ESOL Solubility (mg/ml) 0.051
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.91
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.47
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.966
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.921
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0