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Quinoline

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: 71 ppm
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Quinoline
IUPAC Name: quinoline
Molecular Formula: C9H7N
SMILES: C1=CC=C2C(=C1)C=CC=N2
Inchi: 1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
Inchi Key: SMWDFEZZVXVKRB-UHFFFAOYSA-N
Cas No: 91-22-5

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 7047
Zinc: ZINC896153
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.16
Mass (g/mol) 129.058
Molar Refractivity 41.74
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 10
Melting Point (°C) -16.00 to -14.00
Boiling Point (°C@760.00mm Hg) 236.00 to 237.00
Vapor Pressure (mmHg@25.00 °C) 0.082
Vapor Density (Air =1) 4.5
Fraction Csp3 0.00
LogP 2.235
iLOGP 1.73
XLOGP3 2.03
WLOGP 2.23
MLOGP 1.85
ESOL Log S -2.66
ESOL Solubility (mg/ml) 0.283
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -1.93
Ali Solubility (mg/ml) 1.52
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.66
Silicos-IT Solubility (mg/ml) 0.03
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) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.637
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.521
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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