1,3-Benzodioxole, 5-(diethoxymethyl)-
| Common Name: |
1,3-Benzodioxole, 5-(diethoxymethyl)- |
| IUPAC Name: |
5-(diethoxymethyl)-1,3-benzodioxole |
| Molecular Formula: |
C12H16O4 |
| SMILES: |
CCOC(C1=CC2=C(C=C1)OCO2)OCC |
| Inchi: |
1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3 |
| Inchi Key: |
YDQLGNDCYHZHEE-UHFFFAOYSA-N |
| Cas No: |
40527-42-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.25 |
| Mass (g/mol) |
224.105 |
| Molar Refractivity |
58.87 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
36.92 |
| Hetero Atoms |
4 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
276.00 to 277.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.008 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
2.487 |
| iLOGP |
3.03 |
| XLOGP3 |
2.30 |
| WLOGP |
2.16 |
| MLOGP |
1.63 |
| ESOL Log S |
-2.63 |
| ESOL Solubility (mg/ml) |
0.53 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.71 |
| Ali Solubility (mg/ml) |
0.43 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.27 |
| Silicos-IT Solubility (mg/ml) |
0.12 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.03 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.83 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.651 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
