Ethyl 3-(furfurylthio)propionate
| Common Name: |
Ethyl 3-(furfurylthio)propionate |
| IUPAC Name: |
ethyl 3-(furan-2-ylmethylsulfanyl)propanoate |
| Molecular Formula: |
C10H14O3S |
| SMILES: |
CCOC(=O)CCSCC1=CC=CO1 |
| Inchi: |
1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3 |
| Inchi Key: |
ZKCVVCLCYIXCOD-UHFFFAOYSA-N |
| Cas No: |
94278-27-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
214.28 |
| Mass (g/mol) |
214.066 |
| Molar Refractivity |
56.59 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
64.74 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
321.00 to 322.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
7.3 |
| Fraction Csp3 |
0.50 |
| LogP |
2.466 |
| iLOGP |
2.44 |
| XLOGP3 |
1.66 |
| WLOGP |
2.31 |
| MLOGP |
1.06 |
| ESOL Log S |
-2.02 |
| ESOL Solubility (mg/ml) |
2.06 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.63 |
| Ali Solubility (mg/ml) |
0.5 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.42 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| 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) |
-6.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.59 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.313 |
| 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 |
