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4-Methylquinoline

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Methylquinoline
IUPAC Name: 4-methylquinoline
Molecular Formula: C10H9N
SMILES: CC1=CC=NC2=CC=CC=C12
Inchi: 1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3
Inchi Key: MUDSDYNRBDKLGK-UHFFFAOYSA-N
Cas No: 491-35-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 10285
Zinc: ZINC1666750
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.19
Mass (g/mol) 143.073
Molar Refractivity 46.71
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C) 9.00  
Boiling Point (°C@760.00mm Hg) 264.00 
Vapor Pressure (mmHg@25.00 °C) 0.018
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.543
iLOGP 1.97
XLOGP3 2.61
WLOGP 2.54
MLOGP 2.15
ESOL Log S -3.04
ESOL Solubility (mg/ml) 0.129
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.53
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.06
Silicos-IT Solubility (mg/ml) 0.01
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) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.795
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.114
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