(E)-2-Phenylpropenyl acetate
| Common Name: |
(E)-2-Phenylpropenyl acetate |
| IUPAC Name: |
[(E)-2-phenylprop-1-enyl] acetate |
| Molecular Formula: |
C12H18N2O |
| SMILES: |
CC(=COC(=O)C)C1=CC=CC=C1 |
| Inchi: |
1S/C11H12O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+ |
| Inchi Key: |
CLCGEEANBAUENX-CMDGGOBGSA-N |
| Cas No: |
37973-51-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.28 |
| Mass (g/mol) |
176.084 |
| Molar Refractivity |
68.83 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
26.71 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
249.00 to 250.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.023 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
2.611 |
| iLOGP |
2.15 |
| XLOGP3 |
0.97 |
| WLOGP |
0.02 |
| MLOGP |
1.13 |
| ESOL Log S |
-1.89 |
| ESOL Solubility (mg/ml) |
2.63 |
| ESOL Solubility (mol/l) |
0.013 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.12 |
| Ali Solubility (mg/ml) |
15.7 |
| Ali Solubility (mol/l) |
0.08 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.40 |
| Silicos-IT Solubility (mg/ml) |
0.82 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.761 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.793 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
