2-Propenoic acid, 3-(methylthio)-, ethyl ester, (E)-
| Common Name: |
2-Propenoic acid, 3-(methylthio)-, ethyl ester, (E)- |
| IUPAC Name: |
ethyl 3-methylsulfanylprop-2-enoate |
| Molecular Formula: |
C8H13NS |
| SMILES: |
CCOC(=O)C=CSC |
| Inchi: |
1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3 |
| Inchi Key: |
DNNJFSSUXIAKAI-UHFFFAOYSA-N |
| Cas No: |
136115-65-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
155.26 |
| Mass (g/mol) |
146.04 |
| Molar Refractivity |
46.63 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
41.13 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
200.00 to 202.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.294 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
1.426 |
| iLOGP |
2.48 |
| XLOGP3 |
3.02 |
| WLOGP |
2.58 |
| MLOGP |
1.53 |
| ESOL Log S |
-2.94 |
| ESOL Solubility (mg/ml) |
0.177 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.55 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.25 |
| Silicos-IT Solubility (mg/ml) |
0.09 |
| 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) |
-5.10 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.365 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.546 |
| Carcinogenicity (Binary) |
1 |
| 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 |
