4,4,6-Trimethyl-2-phenyl-1,3-dioxane
| Common Name: |
4,4,6-Trimethyl-2-phenyl-1,3-dioxane |
| IUPAC Name: |
4,4,6-trimethyl-2-phenyl-1,3-dioxane |
| Molecular Formula: |
C13H18O2 |
| SMILES: |
CC1CC(OC(O1)C2=CC=CC=C2)(C)C |
| Inchi: |
1S/C13H18O2/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3 |
| Inchi Key: |
OHAGICGDFQGNHT-UHFFFAOYSA-N |
| Cas No: |
2568-06--1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.28 |
| Mass (g/mol) |
206.131 |
| Molar Refractivity |
60.34 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.54 |
| LogP |
3.289 |
| iLOGP |
2.86 |
| XLOGP3 |
2.74 |
| WLOGP |
2.96 |
| MLOGP |
2.69 |
| ESOL Log S |
-3.08 |
| ESOL Solubility (mg/ml) |
0.174 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.78 |
| Ali Solubility (mg/ml) |
0.34 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.68 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-5.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.851 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.463 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
