2-Furfurylthio-3-methylpyrazine
| Common Name: |
2-Furfurylthio-3-methylpyrazine |
| IUPAC Name: |
2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine |
| Molecular Formula: |
C10H10N2OS |
| SMILES: |
CC1=NC=CN=C1SCC2=CC=CO2 |
| Inchi: |
1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3 |
| Inchi Key: |
PFRSWMCUERVSAT-UHFFFAOYSA-N |
| Cas No: |
65530-53-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.26 |
| Mass (g/mol) |
206.051 |
| Molar Refractivity |
55.47 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
64.22 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
11 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
153.00 to 156.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
2.67 |
| iLOGP |
2.21 |
| XLOGP3 |
1.62 |
| WLOGP |
2.52 |
| MLOGP |
0.34 |
| ESOL Log S |
-2.52 |
| ESOL Solubility (mg/ml) |
0.619 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.58 |
| Ali Solubility (mg/ml) |
0.54 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.29 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.41 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.792 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.976 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| 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 |
