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2-Methylquinoxaline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methylquinoxaline
IUPAC Name: 2-methylquinoxaline
Molecular Formula: C11H24O
SMILES: CC1=NC2=CC=CC=C2N=C1
Inchi: 1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
Inchi Key: ALHUXMDEZNLFTA-UHFFFAOYSA-N
Cas No: 7251-61-8

Functional Group

Pyrazine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 23686
Zinc: ZINC391208
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.31
Mass (g/mol) 144.069
Molar Refractivity 56.08
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings 2
TPSA 9.23
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 132
Boiling Point (°C@760.00mm Hg) 245.00 to 247.00
Vapor Pressure (mmHg@25.00 °C) 0.049
Vapor Density (Air =1) 4.9
Fraction Csp3 1.00
LogP 1.938
iLOGP 3.50
XLOGP3 5.11
WLOGP 3.77
MLOGP 3.13
ESOL Log S -3.53
ESOL Solubility (mg/ml) 0.05
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.05
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.03
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) -3.72
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.65
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.043
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