1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester
| Strength: |
medium |
| Evidences: |
|
25784876
Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.
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|
| Common Name: |
1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester |
| IUPAC Name: |
ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate |
| Molecular Formula: |
C8H14O4 |
| SMILES: |
CCOC(=O)CC1(OCCO1)C |
| Inchi: |
1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3 |
| Inchi Key: |
XWEOGMYZFCHQNT-UHFFFAOYSA-N |
| Cas No: |
6413-10--1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
174.19 |
| Mass (g/mol) |
174.089 |
| Molar Refractivity |
41.95 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
44.76 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
125.00 to 126.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.219 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
0.703 |
| iLOGP |
2.39 |
| XLOGP3 |
0.24 |
| WLOGP |
0.70 |
| MLOGP |
0.24 |
| ESOL Log S |
-0.81 |
| ESOL Solubility (mg/ml) |
27.2 |
| ESOL Solubility (mol/l) |
0.156 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.74 |
| Ali Solubility (mg/ml) |
31.7 |
| Ali Solubility (mol/l) |
0.18 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.45 |
| Silicos-IT Solubility (mg/ml) |
6.19 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.19 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.721 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.068 |
| 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 |
