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Quinine sulfate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Quinine sulfate
IUPAC Name: (R)-[(2S,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]3CC4CCN3C[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-VOMFEXJBSA-N
Cas No: 804-63-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 8549
Zinc: ZINC1842530
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 324.42
Mass (g/mol) 324.184
Molar Refractivity 99.73
Net Charge
HBD 1
HBA 4
Rt Bonds 4
Rings 5
TPSA 45.59
Hetero Atoms 4
Heavy Atoms 24
Aromatic Heavy Atoms 10
Melting Point (°C) 234.00 to 236.00
Boiling Point (°C@760.00mm Hg) 495.9
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 3.173
iLOGP 3.36
XLOGP3 2.88
WLOGP 2.47
MLOGP 2.23
ESOL Log S -3.71
ESOL Solubility (mg/ml) 0.063
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.50
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.31
Silicos-IT Solubility (mg/ml) 0.02
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) -6.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.053
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
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