2-Sec-Butyl-3-methoxypyrazine
| Common Name: |
2-Sec-Butyl-3-methoxypyrazine |
| IUPAC Name: |
2-butan-2-yl-3-methoxypyrazine |
| Molecular Formula: |
C4H10S2 |
| SMILES: |
CCC(C)C1=NC=CN=C1OC |
| Inchi: |
1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3 |
| Inchi Key: |
QMQDJVIJVPEQHE-UHFFFAOYSA-N |
| Cas No: |
24168-70-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
122.25 |
| Mass (g/mol) |
166.111 |
| Molar Refractivity |
37.20 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
77.60 |
| Hetero Atoms |
3 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
218.00 to 219.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.1 |
| Vapor Density (Air =1) |
5.7 |
| Fraction Csp3 |
1.00 |
| LogP |
1.999 |
| iLOGP |
1.75 |
| XLOGP3 |
1.59 |
| WLOGP |
1.62 |
| MLOGP |
1.82 |
| ESOL Log S |
-1.47 |
| ESOL Solubility (mg/ml) |
4.16 |
| ESOL Solubility (mol/l) |
0.034 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.83 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.30 |
| Silicos-IT Solubility (mg/ml) |
6.13 |
| Silicos-IT Solubility (mol/l) |
0.05 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.807 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.278 |
| 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 |
