1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-
| Common Name: |
1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)- |
| IUPAC Name: |
5-butan-2-yl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane |
| Molecular Formula: |
C76H52O46 |
| SMILES: |
CCC(C)C1(COC(OC1)C2CCC(=CC2C)C)C |
| Inchi: |
1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3 |
| Inchi Key: |
DASQRZJTRKBKPP-UHFFFAOYSA-N |
| Cas No: |
117933-89-8 |
| Name |
Value |
| Lipinski Violations |
3 |
| Ghose Violations |
3 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
7 |
| Name |
Value |
| Molecular Weight (g/mol) |
1701.20 |
| Mass (g/mol) |
266.225 |
| Molar Refractivity |
391.51 |
| Net Charge |
|
| HBD |
25 |
| HBA |
46 |
| Rt Bonds |
31 |
| Rings |
2 |
| TPSA |
777.98 |
| Hetero Atoms |
2 |
| Heavy Atoms |
122 |
| Aromatic Heavy Atoms |
60 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
328.00 to 329.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00033 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.08 |
| LogP |
4.404 |
| iLOGP |
2.90 |
| XLOGP3 |
6.20 |
| WLOGP |
4.84 |
| MLOGP |
-4.24 |
| ESOL Log S |
-12.61 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Insoluble |
| Ali Log S |
-22.32 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Insoluble |
| Silicos-IT LogSw |
-5.59 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-12.28 |
| Bioavailability Score |
0.17 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.955 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.974 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
