2-(1-Ethoxyethoxy)-5-(1-propenyl)anisole
| Common Name: |
2-(1-Ethoxyethoxy)-5-(1-propenyl)anisole |
| IUPAC Name: |
1-(1-ethoxyethoxy)-2-methoxy-4-[(E)-prop-1-enyl]benzene |
| Molecular Formula: |
C14H20O3 |
| SMILES: |
CCOC(C)OC1=C(C=C(C=C1)C=CC)OC |
| Inchi: |
1S/C14H20O3/c1-5-7-12-8-9-13(14(10-12)15-4)17-11(3)16-6-2/h5,7-11H,6H2,1-4H3/b7-5+ |
| Inchi Key: |
JLSRPGJKIAJORX-FNORWQNLSA-N |
| Cas No: |
84029-92-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.31 |
| Mass (g/mol) |
236.141 |
| Molar Refractivity |
69.83 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
27.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
328.00 to 329.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000202 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.43 |
| LogP |
3.49 |
| iLOGP |
3.55 |
| XLOGP3 |
3.24 |
| WLOGP |
3.38 |
| MLOGP |
2.64 |
| ESOL Log S |
-3.21 |
| ESOL Solubility (mg/ml) |
0.145 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.49 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.72 |
| Silicos-IT Solubility (mg/ml) |
0.05 |
| 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) |
-5.44 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.999 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.601 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
