5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane
| Common Name: |
5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane |
| IUPAC Name: |
2-(2-methylpropyl)-1,3-dioxan-5-ol |
| Molecular Formula: |
C8H16O3 |
| SMILES: |
CC(C)CC1OCC(CO1)O |
| Inchi: |
1S/C8H16O3/c1-6(2)3-8-10-4-7(9)5-11-8/h6-9H,3-5H2,1-2H3 |
| Inchi Key: |
YAJAFGMDEQQNPX-UHFFFAOYSA-N |
| Cas No: |
896447-14-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
160.21 |
| Mass (g/mol) |
160.11 |
| Molar Refractivity |
41.79 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
38.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
238.00 to 239.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.766 |
| iLOGP |
1.96 |
| XLOGP3 |
0.94 |
| WLOGP |
0.77 |
| MLOGP |
0.43 |
| ESOL Log S |
-1.29 |
| ESOL Solubility (mg/ml) |
8.15 |
| ESOL Solubility (mol/l) |
0.051 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.34 |
| Ali Solubility (mg/ml) |
7.34 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.65 |
| Silicos-IT Solubility (mg/ml) |
35.9 |
| Silicos-IT Solubility (mol/l) |
0.22 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.582 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.796 |
| 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 |
