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6-Methylquinoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 6-Methylquinoline
IUPAC Name: 6-methylquinoline
Molecular Formula: C10H9N
SMILES: CC1=CC2=C(C=C1)N=CC=C2
Inchi: 1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3
Inchi Key: LUYISICIYVKBTA-UHFFFAOYSA-N
Cas No: 91-62-3

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 7059
Zinc: ZINC8580042
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) -22
Boiling Point (°C@760.00mm Hg) 259.00 to 261.00
Vapor Pressure (mmHg@25.00 °C) 0.022
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.543
iLOGP 1.98
XLOGP3 2.57
WLOGP 2.54
MLOGP 2.15
ESOL Log S -3.02
ESOL Solubility (mg/ml) 0.137
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.49
Ali Solubility (mg/ml) 0.47
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) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.687
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.224
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