Ethyl 2-benzylideneacetoacetate
| Common Name: |
Ethyl 2-benzylideneacetoacetate |
| IUPAC Name: |
ethyl (2E)-2-benzylidene-3-oxobutanoate |
| Molecular Formula: |
C13H14O3 |
| SMILES: |
CCOC(=O)C(=CC1=CC=CC=C1)C(=O)C |
| Inchi: |
1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+ |
| Inchi Key: |
AYZGINZXVVKWKV-FMIVXFBMSA-N |
| Cas No: |
620-80-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
218.25 |
| Mass (g/mol) |
218.094 |
| Molar Refractivity |
62.05 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
43.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
60.50 |
| Boiling Point (°C@760.00mm Hg) |
293.00 to 294.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.23 |
| LogP |
2.222 |
| iLOGP |
2.46 |
| XLOGP3 |
2.21 |
| WLOGP |
2.11 |
| MLOGP |
2.08 |
| ESOL Log S |
-2.53 |
| ESOL Solubility (mg/ml) |
0.64 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.76 |
| Ali Solubility (mg/ml) |
0.38 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.31 |
| Silicos-IT Solubility (mg/ml) |
0.11 |
| 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) |
-6.06 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.97 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.263 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
