Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
| Common Name: |
Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate |
| IUPAC Name: |
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate |
| Molecular Formula: |
C9H16O4 |
| SMILES: |
CCOC(=O)CC1(OCC(O1)C)C |
| Inchi: |
1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3 |
| Inchi Key: |
GSIXJEIRJVOUFB-UHFFFAOYSA-N |
| Cas No: |
6290-17-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
188.22 |
| Mass (g/mol) |
188.105 |
| Molar Refractivity |
46.76 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
44.76 |
| Hetero Atoms |
4 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-68 |
| Boiling Point (°C@760.00mm Hg) |
110.00 @ 27.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.112 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
1.091 |
| iLOGP |
2.48 |
| XLOGP3 |
0.68 |
| WLOGP |
1.09 |
| MLOGP |
0.56 |
| ESOL Log S |
-1.17 |
| ESOL Solubility (mg/ml) |
12.7 |
| ESOL Solubility (mol/l) |
0.067 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.20 |
| Ali Solubility (mg/ml) |
12 |
| Ali Solubility (mol/l) |
0.06 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.61 |
| Silicos-IT Solubility (mg/ml) |
4.6 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.97 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.466 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.329 |
| 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 |
