OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2,3-Dimethylquinoxaline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,3-Dimethylquinoxaline
IUPAC Name: 2,3-dimethylquinoxaline
Molecular Formula: C10H10N2
SMILES: CC1=NC2=CC=CC=C2N=C1C
Inchi: 1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3
Inchi Key: FKHNZQFCDGOQGV-UHFFFAOYSA-N
Cas No: 2379-55-7

Functional Group

Pyrazine

Drug Likeness

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

Cross References

PubChem: 16925
Zinc: ZINC61492
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.20
Mass (g/mol) 158.084
Molar Refractivity 49.47
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 10
Melting Point (°C) 105
Boiling Point (°C@760.00mm Hg) 257.00 to 259.00
Vapor Pressure (mmHg@25.00 °C) 0.024
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.247
iLOGP 2.12
XLOGP3 1.73
WLOGP 2.25
MLOGP 1.49
ESOL Log S -2.53
ESOL Solubility (mg/ml) 0.47
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -1.89
Ali Solubility (mg/ml) 2.05
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -4.09
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) -6.04
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.565
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.505
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 1
OCT2 inhibitor 0