2,4-Dimethyl-5-vinylthiazole
| Common Name: |
2,4-Dimethyl-5-vinylthiazole |
| IUPAC Name: |
5-ethenyl-2,4-dimethyl-1,3-thiazole |
| Molecular Formula: |
C7H12O2 |
| SMILES: |
CC1=C(SC(=N1)C)C=C |
| Inchi: |
1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3 |
| Inchi Key: |
MLBCDQHOBLVBQD-UHFFFAOYSA-N |
| Cas No: |
65505-18-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
128.17 |
| Mass (g/mol) |
139.046 |
| Molar Refractivity |
37.06 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
183.00 to 184.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.414 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
2.403 |
| iLOGP |
1.79 |
| XLOGP3 |
1.75 |
| WLOGP |
1.67 |
| MLOGP |
1.52 |
| ESOL Log S |
-1.61 |
| ESOL Solubility (mg/ml) |
3.18 |
| ESOL Solubility (mol/l) |
0.025 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.15 |
| Ali Solubility (mg/ml) |
0.91 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.51 |
| Silicos-IT Solubility (mg/ml) |
39.2 |
| Silicos-IT Solubility (mol/l) |
0.31 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.84 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.747 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.744 |
| 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 |
