4-Methoxybenzyl phenylacetate
| Common Name: |
4-Methoxybenzyl phenylacetate |
| IUPAC Name: |
(4-methoxyphenyl)methyl 2-phenylacetate |
| Molecular Formula: |
C16H16O3 |
| SMILES: |
COC1=CC=C(C=C1)COC(=O)CC2=CC=CC=C2 |
| Inchi: |
1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3 |
| Inchi Key: |
VCYWCSZLXMMLLE-UHFFFAOYSA-N |
| Cas No: |
102-17-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
256.30 |
| Mass (g/mol) |
256.11 |
| Molar Refractivity |
73.29 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
370 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.19 |
| LogP |
2.981 |
| iLOGP |
3.00 |
| XLOGP3 |
3.05 |
| WLOGP |
2.83 |
| MLOGP |
3.04 |
| ESOL Log S |
-3.42 |
| ESOL Solubility (mg/ml) |
0.097 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.46 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-5.54 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.70 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.863 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.452 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
