3-(Methylthio)propyl mercaptoacetate
| Common Name: |
3-(Methylthio)propyl mercaptoacetate |
| IUPAC Name: |
3-methylsulfanylpropyl 2-sulfanylacetate |
| Molecular Formula: |
C6H12O2S2 |
| SMILES: |
CSCCCOC(=O)CS |
| Inchi: |
1S/C6H12O2S2/c1-10-4-2-3-8-6(7)5-9/h9H,2-5H2,1H3 |
| Inchi Key: |
CNFYMFGPHSETCO-UHFFFAOYSA-N |
| Cas No: |
852997-30-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.29 |
| Mass (g/mol) |
180.028 |
| Molar Refractivity |
47.76 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
90.40 |
| Hetero Atoms |
4 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
109.00 to 111.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
1.212 |
| iLOGP |
2.06 |
| XLOGP3 |
1.44 |
| WLOGP |
1.21 |
| MLOGP |
1.27 |
| ESOL Log S |
-1.47 |
| ESOL Solubility (mg/ml) |
6.12 |
| ESOL Solubility (mol/l) |
0.034 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.94 |
| Ali Solubility (mg/ml) |
0.21 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.80 |
| Silicos-IT Solubility (mg/ml) |
2.88 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.38 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.655 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.422 |
| 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 |
