1,3-Dioxolane-2-propanoic acid, 2,4-dimethyl-, ethyl ester
| Common Name: |
1,3-Dioxolane-2-propanoic acid, 2,4-dimethyl-, ethyl ester |
| IUPAC Name: |
ethyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate |
| Molecular Formula: |
C10H18O4 |
| SMILES: |
CCOC(=O)CCC1(OCC(O1)C)C |
| Inchi: |
1S/C10H18O4/c1-4-12-9(11)5-6-10(3)13-7-8(2)14-10/h8H,4-7H2,1-3H3 |
| Inchi Key: |
IAZAUEBWBHMDGV-UHFFFAOYSA-N |
| Cas No: |
5413-49-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
202.25 |
| Mass (g/mol) |
202.121 |
| Molar Refractivity |
51.56 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
44.76 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
240.00 to 245.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.038 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
1.481 |
| iLOGP |
2.90 |
| XLOGP3 |
1.03 |
| WLOGP |
1.48 |
| MLOGP |
0.86 |
| ESOL Log S |
-1.41 |
| ESOL Solubility (mg/ml) |
7.82 |
| ESOL Solubility (mol/l) |
0.039 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.56 |
| Ali Solubility (mg/ml) |
5.57 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.02 |
| Silicos-IT Solubility (mg/ml) |
1.93 |
| 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) |
-6.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.376 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.983 |
| 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 |
