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Methaqualone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methaqualone
IUPAC Name: 2-methyl-3-(2-methylphenyl)quinazolin-4-one
Molecular Formula: C16H14N2O
SMILES: CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C
Inchi: 1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
Inchi Key: JEYCTXHKTXCGPB-UHFFFAOYSA-N
Cas No: 72-44-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 6292
Zinc: ZINC2568176
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 250.30
Mass (g/mol) 250.111
Molar Refractivity 77.27
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 3
TPSA 34.89
Hetero Atoms 3
Heavy Atoms 19
Aromatic Heavy Atoms 16
Melting Point (°C) 120
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.003
iLOGP 2.76
XLOGP3 2.50
WLOGP 3.00
MLOGP 2.99
ESOL Log S -3.52
ESOL Solubility (mg/ml) 0.075
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.88
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.71
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.854
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.379
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0