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

2-Ethyl-6-vinylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethyl-6-vinylpyrazine
IUPAC Name: 2-ethenyl-6-ethylpyrazine
Molecular Formula: C8H10N2
SMILES: CCC1=CN=CC(=N1)C=C
Inchi: 1S/C8H10N2/c1-3-7-5-9-6-8(4-2)10-7/h3,5-6H,1,4H2,2H3
Inchi Key: QKJPBHPFIVOPSX-UHFFFAOYSA-N
Cas No: 32736-90-6

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: 36224
Zinc: ZINC2010485
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.18
Mass (g/mol) 134.084
Molar Refractivity 41.90
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 191.06
Vapor Pressure (mmHg@25.00 °C) 0.728
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.682
iLOGP 1.94
XLOGP3 1.43
WLOGP 1.57
MLOGP 0.46
ESOL Log S -1.88
ESOL Solubility (mg/ml) 1.75
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -1.58
Ali Solubility (mg/ml) 3.56
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.86
Silicos-IT Solubility (mg/ml) 0.19
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) -6.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.614
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.144
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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