2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol
| Common Name: |
2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol |
| IUPAC Name: |
2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol |
| Molecular Formula: |
C8H16O4 |
| SMILES: |
CC1C(OC(C(O1)(C)O)C)(C)O |
| Inchi: |
1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3 |
| Inchi Key: |
DFMGATPNJMFDCR-UHFFFAOYSA-N |
| Cas No: |
23147-57-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
176.21 |
| Mass (g/mol) |
176.105 |
| Molar Refractivity |
43.03 |
| Net Charge |
|
| HBD |
2 |
| HBA |
4 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
58.92 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
140.00 to 144.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00047 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.227 |
| iLOGP |
0.80 |
| XLOGP3 |
-0.10 |
| WLOGP |
0.23 |
| MLOGP |
-0.02 |
| ESOL Log S |
-0.87 |
| ESOL Solubility (mg/ml) |
23.8 |
| ESOL Solubility (mol/l) |
0.135 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.68 |
| Ali Solubility (mg/ml) |
36.4 |
| Ali Solubility (mol/l) |
0.21 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.38 |
| Silicos-IT Solubility (mg/ml) |
73 |
| Silicos-IT Solubility (mol/l) |
0.41 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.041 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.629 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
