2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
| Common Name: |
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane |
| IUPAC Name: |
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane |
| Molecular Formula: |
C9H18S3 |
| SMILES: |
CC1(SC(SC(S1)(C)C)(C)C)C |
| Inchi: |
1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3 |
| Inchi Key: |
NBNWHQAWKFYFKI-UHFFFAOYSA-N |
| Cas No: |
828-26-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.43 |
| Mass (g/mol) |
222.057 |
| Molar Refractivity |
66.15 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
75.90 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
23.00 to 24.00 |
| Boiling Point (°C@760.00mm Hg) |
78.50 @ 0.50 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.017 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.408 |
| iLOGP |
2.79 |
| XLOGP3 |
4.09 |
| WLOGP |
4.41 |
| MLOGP |
3.22 |
| ESOL Log S |
-3.80 |
| ESOL Solubility (mg/ml) |
0.036 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.39 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.34 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.75 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.119 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.791 |
| 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 |
