N-Acetylthioglycine S-ethyl ester
Common Name: |
N-Acetylthioglycine S-ethyl ester |
IUPAC Name: |
S-ethyl 2-acetamidoethanethioate |
Molecular Formula: |
C12H22O |
SMILES: |
CCSC(=O)CNC(=O)C |
Inchi: |
1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8) |
Inchi Key: |
LLRORYLEZABTBA-UHFFFAOYSA-N |
Cas No: |
4396-62-7 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
2 |
Name |
Value |
Molecular Weight (g/mol) |
182.30 |
Mass (g/mol) |
161.051 |
Molar Refractivity |
56.51 |
Net Charge |
|
HBD |
1 |
HBA |
1 |
Rt Bonds |
0 |
Rings |
|
TPSA |
20.23 |
Hetero Atoms |
4 |
Heavy Atoms |
13 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
52.00 to 55.00 |
Boiling Point (°C@760.00mm Hg) |
322.22 |
Vapor Pressure (mmHg@25.00 °C) |
|
Vapor Density (Air =1) |
|
Fraction Csp3 |
1.00 |
LogP |
0.402 |
iLOGP |
2.72 |
XLOGP3 |
3.29 |
WLOGP |
3.12 |
MLOGP |
3.02 |
ESOL Log S |
-3.04 |
ESOL Solubility (mg/ml) |
0.165 |
ESOL Solubility (mol/l) |
0.001 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-3.39 |
Ali Solubility (mg/ml) |
0.07 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-2.60 |
Silicos-IT Solubility (mg/ml) |
0.46 |
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) |
-5.08 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.238 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.684 |
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 |