2-(4-Methyl-5-thiazolyl)ethyl propionate
| Common Name: |
2-(4-Methyl-5-thiazolyl)ethyl propionate |
| IUPAC Name: |
2-(4-methyl-1,3-thiazol-5-yl)ethyl propanoate |
| Molecular Formula: |
C7H12O2 |
| SMILES: |
CCC(=O)OCCC1=C(N=CS1)C |
| Inchi: |
1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)10-6-13-8/h6H,3-5H2,1-2H3 |
| Inchi Key: |
KXYXTLJGFPUWOE-UHFFFAOYSA-N |
| Cas No: |
324742-96-3 |
| 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) |
199.067 |
| Molar Refractivity |
37.06 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
4 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
284.00 to 286.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
1.947 |
| iLOGP |
1.60 |
| XLOGP3 |
1.42 |
| WLOGP |
1.82 |
| MLOGP |
1.52 |
| ESOL Log S |
-1.27 |
| ESOL Solubility (mg/ml) |
6.96 |
| ESOL Solubility (mol/l) |
0.054 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.81 |
| Ali Solubility (mg/ml) |
1.99 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.91 |
| Silicos-IT Solubility (mg/ml) |
15.9 |
| Silicos-IT Solubility (mol/l) |
0.12 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.07 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.683 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.087 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
