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Quinethazone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Quinethazone
IUPAC Name: 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide
Molecular Formula: C10H12ClN3O3S
SMILES: CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl
Inchi: 1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)
Inchi Key: AGMMTXLNIQSRCG-UHFFFAOYSA-N
Cas No: 73-49-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 6307
Zinc: ZINC896838
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 289.74
Mass (g/mol) 289.029
Molar Refractivity 74.29
Net Charge
HBD 3
HBA 4
Rt Bonds 2
Rings 2
TPSA 109.67
Hetero Atoms 8
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 250-252
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 0.879
iLOGP 0.49
XLOGP3 1.21
WLOGP 1.01
MLOGP 0.53
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.889
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.68
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 0
PgP Substrate 0
Log Kp (cm/s) -7.21
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.741
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.399
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
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