Ethyl vanillin isobutyrate
| Common Name: |
Ethyl vanillin isobutyrate |
| IUPAC Name: |
(2-ethoxy-4-formylphenyl) 2-methylpropanoate |
| Molecular Formula: |
C9H10O3 |
| SMILES: |
CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C |
| Inchi: |
1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3 |
| Inchi Key: |
BTCQMCOBMIXUCG-UHFFFAOYSA-N |
| Cas No: |
188417-26-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
166.17 |
| Mass (g/mol) |
236.105 |
| Molar Refractivity |
44.51 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
39.44 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
57.00 |
| Boiling Point (°C@760.00mm Hg) |
295.00 to 296.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000884 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.22 |
| LogP |
2.459 |
| iLOGP |
2.40 |
| XLOGP3 |
1.91 |
| WLOGP |
1.75 |
| MLOGP |
0.67 |
| ESOL Log S |
-2.12 |
| ESOL Solubility (mg/ml) |
1.27 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.36 |
| Ali Solubility (mg/ml) |
0.72 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.17 |
| Silicos-IT Solubility (mg/ml) |
1.11 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.96 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.049 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.008 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
