1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)-
| Common Name: |
1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)- |
| IUPAC Name: |
2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine |
| Molecular Formula: |
C11H20O2 |
| SMILES: |
CC(C)CCC1(OCC=CCO1)C |
| Inchi: |
1S/C11H20O2/c1-10(2)6-7-11(3)12-8-4-5-9-13-11/h4-5,10H,6-9H2,1-3H3 |
| Inchi Key: |
FFANAZFONFVGKZ-UHFFFAOYSA-N |
| Cas No: |
53338-05-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
184.28 |
| Mass (g/mol) |
184.146 |
| Molar Refractivity |
54.61 |
| 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) |
228.00 to 229.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.099 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.82 |
| LogP |
2.742 |
| iLOGP |
2.97 |
| XLOGP3 |
2.55 |
| WLOGP |
2.74 |
| MLOGP |
2.07 |
| ESOL Log S |
-2.39 |
| ESOL Solubility (mg/ml) |
0.749 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.58 |
| Ali Solubility (mg/ml) |
0.48 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.29 |
| Silicos-IT Solubility (mg/ml) |
0.95 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| 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 |
0.509 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.945 |
| 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 |
