Cinnamic acid, 3-phenylpropyl ester
| Common Name: |
Cinnamic acid, 3-phenylpropyl ester |
| IUPAC Name: |
3-phenylpropyl (Z)-3-phenylprop-2-enoate |
| Molecular Formula: |
C18H18O2 |
| SMILES: |
C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2 |
| Inchi: |
1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13- |
| Inchi Key: |
LYRAHIUDQRJGGZ-YPKPFQOOSA-N |
| Cas No: |
122-68-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
266.33 |
| Mass (g/mol) |
266.131 |
| Molar Refractivity |
81.53 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
190.00 @ 0.20 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.17 |
| LogP |
3.876 |
| iLOGP |
3.41 |
| XLOGP3 |
4.94 |
| WLOGP |
3.77 |
| MLOGP |
4.05 |
| ESOL Log S |
-4.59 |
| ESOL Solubility (mg/ml) |
0.007 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.23 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.91 |
| 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) |
-4.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.852 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.645 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
