2,5-Dimethylfuran-3-thiol
| Common Name: |
2,5-Dimethylfuran-3-thiol |
| IUPAC Name: |
2,5-dimethylfuran-3-thiol |
| Molecular Formula: |
C6H8OS |
| SMILES: |
CC1=CC(=C(O1)C)S |
| Inchi: |
1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3 |
| Inchi Key: |
DBBHCZMXKBCICL-UHFFFAOYSA-N |
| Cas No: |
55764-23-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
128.19 |
| Mass (g/mol) |
128.03 |
| Molar Refractivity |
35.89 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
51.94 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
175.00 to 177.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.907 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
2.185 |
| iLOGP |
2.06 |
| XLOGP3 |
1.94 |
| WLOGP |
2.19 |
| MLOGP |
1.11 |
| ESOL Log S |
-2.32 |
| ESOL Solubility (mg/ml) |
0.614 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.66 |
| Ali Solubility (mg/ml) |
0.28 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.46 |
| Silicos-IT Solubility (mg/ml) |
0.45 |
| 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) |
-5.70 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.811 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.453 |
| 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 |
