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5-Methylquinoxaline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 5-Methylquinoxaline
IUPAC Name: 5-methylquinoxaline
Molecular Formula: C9H8N2
SMILES: CC1=C2C(=CC=C1)N=CC=N2
Inchi: 1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
Inchi Key: CQLOYHZZZCWHSG-UHFFFAOYSA-N
Cas No: 13708-12-8

Functional Group

Bicyclic
Pyrazine

Drug Likeness

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

Cross References

PubChem: 61670
Zinc: ZINC409219
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.17
Mass (g/mol) 144.069
Molar Refractivity 44.50
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C) 20.00 to 21.00
Boiling Point (°C@760.00mm Hg) 120.00 @ 15.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.046
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 1.938
iLOGP 1.80
XLOGP3 2.04
WLOGP 1.94
MLOGP 1.19
ESOL Log S -2.69
ESOL Solubility (mg/ml) 0.293
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.21
Ali Solubility (mg/ml) 0.89
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.69
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) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.677
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.196
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