3-Mercapto-3-methyl-1-butyl acetate
| Common Name: |
3-Mercapto-3-methyl-1-butyl acetate |
| IUPAC Name: |
(3-methyl-3-sulfanylbutyl) acetate |
| Molecular Formula: |
C7H14O2S |
| SMILES: |
CC(=O)OCCC(C)(C)S |
| Inchi: |
1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 |
| Inchi Key: |
HEZWKNVLHZGPOE-UHFFFAOYSA-N |
| Cas No: |
50746-09-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
162.25 |
| Mass (g/mol) |
162.071 |
| Molar Refractivity |
45.02 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
65.10 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
69.00 @ 6.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.202 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
1.648 |
| iLOGP |
2.18 |
| XLOGP3 |
1.38 |
| WLOGP |
1.65 |
| MLOGP |
1.63 |
| ESOL Log S |
-1.45 |
| ESOL Solubility (mg/ml) |
5.74 |
| ESOL Solubility (mol/l) |
0.035 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.35 |
| Ali Solubility (mg/ml) |
0.72 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.69 |
| Silicos-IT Solubility (mg/ml) |
3.32 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.569 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.266 |
| 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 |
