2-Ethenyl-3-ethyl-5-methylpyrazine
| Common Name: |
2-Ethenyl-3-ethyl-5-methylpyrazine |
| IUPAC Name: |
2-ethenyl-3-ethyl-5-methylpyrazine |
| Molecular Formula: |
C9H12N2 |
| SMILES: |
CCC1=NC(=CN=C1C=C)C |
| Inchi: |
1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3 |
| Inchi Key: |
YSQNQOKRWIKETP-UHFFFAOYSA-N |
| Cas No: |
181589-32-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
148.20 |
| Mass (g/mol) |
148.1 |
| Molar Refractivity |
46.86 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
25.78 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
202.00 to 203.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.417 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
1.99 |
| iLOGP |
2.14 |
| XLOGP3 |
1.93 |
| WLOGP |
1.88 |
| MLOGP |
0.78 |
| ESOL Log S |
-2.25 |
| ESOL Solubility (mg/ml) |
0.84 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.10 |
| Ali Solubility (mg/ml) |
1.19 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.26 |
| 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) |
-5.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.626 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.372 |
| 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 |
