3-Phenylpropyl phenylacetate
| Common Name: |
3-Phenylpropyl phenylacetate |
| IUPAC Name: |
3-phenylpropyl 2-phenylacetate |
| Molecular Formula: |
C17H18O2 |
| SMILES: |
C1=CC=C(C=C1)CCCOC(=O)CC2=CC=CC=C2 |
| Inchi: |
1S/C17H18O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2 |
| Inchi Key: |
KBXZBPLAQDTVAW-UHFFFAOYSA-N |
| Cas No: |
122-44-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
254.32 |
| Mass (g/mol) |
254.131 |
| Molar Refractivity |
76.41 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
338.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.24 |
| LogP |
3.405 |
| iLOGP |
3.05 |
| XLOGP3 |
4.23 |
| WLOGP |
3.41 |
| MLOGP |
3.89 |
| ESOL Log S |
-4.09 |
| ESOL Solubility (mg/ml) |
0.021 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.49 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-6.23 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.85 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.951 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.349 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| 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 |
