N-(2-Mercaptoethyl)-1,3-thiazolidine
| Common Name: |
N-(2-Mercaptoethyl)-1,3-thiazolidine |
| IUPAC Name: |
2-(1,3-thiazolidin-3-yl)ethanethiol |
| Molecular Formula: |
C9H12O2 |
| SMILES: |
C1CSCN1CCS |
| Inchi: |
1S/C5H11NS2/c7-3-1-6-2-4-8-5-6/h7H,1-5H2 |
| Inchi Key: |
QZSFSYKRUWBUHJ-UHFFFAOYSA-N |
| Cas No: |
317803-03-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.19 |
| Mass (g/mol) |
149.033 |
| Molar Refractivity |
44.13 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
29.46 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
246.00 to 248.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.027 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
0.923 |
| iLOGP |
1.97 |
| XLOGP3 |
1.08 |
| WLOGP |
1.78 |
| MLOGP |
1.53 |
| ESOL Log S |
-1.67 |
| ESOL Solubility (mg/ml) |
3.26 |
| ESOL Solubility (mol/l) |
0.021 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.29 |
| Ali Solubility (mg/ml) |
7.79 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.74 |
| Silicos-IT Solubility (mg/ml) |
0.28 |
| 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) |
-6.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.351 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.952 |
| 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 |
1 |
