2-Isopropyl-4-methylthiazole
| Common Name: |
2-Isopropyl-4-methylthiazole |
| IUPAC Name: |
4-methyl-2-propan-2-yl-1,3-thiazole |
| Molecular Formula: |
C7H11NS |
| SMILES: |
CC1=CSC(=N1)C(C)C |
| Inchi: |
1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 |
| Inchi Key: |
OFLXNHNYPQPQKW-UHFFFAOYSA-N |
| Cas No: |
15679-13-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
141.23 |
| Mass (g/mol) |
141.061 |
| Molar Refractivity |
41.66 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
41.13 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
175.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.192 |
| Vapor Density (Air =1) |
4.8 |
| Fraction Csp3 |
0.57 |
| LogP |
2.575 |
| iLOGP |
2.34 |
| XLOGP3 |
2.52 |
| WLOGP |
2.57 |
| MLOGP |
1.19 |
| ESOL Log S |
-2.65 |
| ESOL Solubility (mg/ml) |
0.317 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.03 |
| Ali Solubility (mg/ml) |
0.13 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.48 |
| Silicos-IT Solubility (mg/ml) |
0.47 |
| 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) |
-5.37 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.634 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.291 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
