| Strength: | high |
| Common Name: | 2-Ethyl-3-methylpyrazine |
| IUPAC Name: | 2-ethyl-3-methylpyrazine |
| Molecular Formula: | C8H12N2 |
| SMILES: | CCC1=NC=CN=C1C |
| Inchi: | 1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 |
| Inchi Key: | LNIMMWYNSBZESE-UHFFFAOYSA-N |
| Cas No: | 15707-23-0 |
| Pyrazine |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 1 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 27457 |
| Zinc: | ZINC409274 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 136.19 |
| Mass (g/mol) | 122.084 |
| Molar Refractivity | 41.58 |
| 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) | 169.00 to 171.00 |
| Vapor Pressure (mmHg@25.00 °C) | 1.689 |
| Vapor Density (Air =1) | 4.2 |
| Fraction Csp3 | 0.50 |
| LogP | 1.347 |
| iLOGP | 1.87 |
| XLOGP3 | 1.51 |
| WLOGP | 1.60 |
| MLOGP | 0.55 |
| ESOL Log S | -1.95 |
| ESOL Solubility (mg/ml) | 1.54 |
| ESOL Solubility (mol/l) | 0.011 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -1.66 |
| Ali Solubility (mg/ml) | 2.98 |
| Ali Solubility (mol/l) | 0.02 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | -3.21 |
| Silicos-IT Solubility (mg/ml) | 0.08 |
| Silicos-IT Solubility (mol/l) | 0 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -6.06 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.71 |
| CYP1A2 Inhibitor | 0 |
| 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 | 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 |
