2-Methyl-3-(methylthio)furan
| Common Name: |
2-Methyl-3-(methylthio)furan |
| IUPAC Name: |
2-methyl-3-methylsulfanylfuran |
| Molecular Formula: |
C4H7NS |
| SMILES: |
CC1=C(C=CO1)SC |
| Inchi: |
1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3 |
| Inchi Key: |
OQVAOEIMSKZGAL-UHFFFAOYSA-N |
| Cas No: |
63012-97-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
101.17 |
| Mass (g/mol) |
128.03 |
| Molar Refractivity |
33.83 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
37.66 |
| Hetero Atoms |
2 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
164.22 |
| Vapor Pressure (mmHg@25.00 °C) |
2.606 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.31 |
| iLOGP |
1.54 |
| XLOGP3 |
0.50 |
| WLOGP |
0.77 |
| MLOGP |
0.21 |
| ESOL Log S |
-0.78 |
| ESOL Solubility (mg/ml) |
16.7 |
| ESOL Solubility (mol/l) |
0.165 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.86 |
| Ali Solubility (mg/ml) |
13.9 |
| Ali Solubility (mol/l) |
0.14 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.16 |
| Silicos-IT Solubility (mg/ml) |
6.94 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.56 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.838 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.32 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| 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 |
