2-Butyl-4,4,6-trimethyl-1,3-dioxane
| Common Name: |
2-Butyl-4,4,6-trimethyl-1,3-dioxane |
| IUPAC Name: |
2-butyl-4,4,6-trimethyl-1,3-dioxane |
| Molecular Formula: |
C11H22O2 |
| SMILES: |
CCCCC1OC(CC(O1)(C)C)C |
| Inchi: |
1S/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3 |
| Inchi Key: |
QUBNQDBPPTZYJL-UHFFFAOYSA-N |
| Cas No: |
54546-26-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
186.29 |
| Mass (g/mol) |
186.162 |
| Molar Refractivity |
55.08 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
206.00 to 207.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.33 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.107 |
| iLOGP |
3.17 |
| XLOGP3 |
3.07 |
| WLOGP |
3.11 |
| MLOGP |
2.22 |
| ESOL Log S |
-2.73 |
| ESOL Solubility (mg/ml) |
0.346 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.12 |
| Ali Solubility (mg/ml) |
0.14 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.76 |
| Silicos-IT Solubility (mg/ml) |
0.32 |
| 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) |
-5.26 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.947 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.554 |
| 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 |
