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Quinine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Quinine
IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Molecular Formula: C20H24N2O2
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
Inchi: 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
Inchi Key: LOUPRKONTZGTKE-WZBLMQSHSA-N
Cas No: 130-95-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 3034034
Zinc: ZINC3831404
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.37
Mass (g/mol) 324.184
Molar Refractivity 8.50
Net Charge 1
HBD
HBA 12
Rt Bonds 0
Rings 5
TPSA 92.24
Hetero Atoms 4
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 177
Boiling Point (°C@760.00mm Hg) 495.00 to 496.00
Vapor Pressure (mmHg@25.00 °C) 1.54X10-10
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 3.173
iLOGP 0.00
XLOGP3 -3.77
WLOGP -7.83
MLOGP -3.92
ESOL Log S -0.87
ESOL Solubility (mg/ml) 81.9
ESOL Solubility (mol/l) 0.133
ESOL Class: esol_class Very soluble
Ali Log S -0.95
Ali Solubility (mg/ml) 69.3
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw 2.44
Silicos-IT Solubility (mg/ml) 171000
Silicos-IT Solubility (mol/l) 278
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.72
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.053
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.01
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 1