O-Ethyl S-(2-furylmethyl)thiocarbonate
| Common Name: |
O-Ethyl S-(2-furylmethyl)thiocarbonate |
| IUPAC Name: |
ethyl furan-2-ylmethylsulfanylformate |
| Molecular Formula: |
C6H11NO2S |
| SMILES: |
CCOC(=O)SCC1=CC=CO1 |
| Inchi: |
1S/C8H10O3S/c1-2-10-8(9)12-6-7-4-3-5-11-7/h3-5H,2,6H2,1H3 |
| Inchi Key: |
RPDATXKSJBDCAP-UHFFFAOYSA-N |
| Cas No: |
376595-42-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
161.22 |
| Mass (g/mol) |
186.035 |
| Molar Refractivity |
41.75 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
71.47 |
| Hetero Atoms |
4 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
130.00 to 135.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
2.669 |
| iLOGP |
1.73 |
| XLOGP3 |
0.37 |
| WLOGP |
0.40 |
| MLOGP |
-0.12 |
| ESOL Log S |
-0.74 |
| ESOL Solubility (mg/ml) |
29.2 |
| ESOL Solubility (mol/l) |
0.181 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.44 |
| Ali Solubility (mg/ml) |
5.91 |
| Ali Solubility (mol/l) |
0.04 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.51 |
| Silicos-IT Solubility (mg/ml) |
4.95 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.02 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.79 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.901 |
| 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 |
