2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
| Common Name: |
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester |
| IUPAC Name: |
3-phenylprop-2-enyl 3-phenylprop-2-enoate |
| Molecular Formula: |
C11H14O2 |
| SMILES: |
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 |
| Inchi: |
1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2 |
| Inchi Key: |
NQBWNECTZUOWID-UHFFFAOYSA-N |
| Cas No: |
122-69-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.23 |
| Mass (g/mol) |
264.115 |
| Molar Refractivity |
51.92 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
42.00 to 45.00 |
| Boiling Point (°C@760.00mm Hg) |
370.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.36 |
| LogP |
3.956 |
| iLOGP |
2.57 |
| XLOGP3 |
2.77 |
| WLOGP |
2.18 |
| MLOGP |
2.58 |
| ESOL Log S |
-2.70 |
| ESOL Solubility (mg/ml) |
0.354 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.98 |
| Ali Solubility (mg/ml) |
0.19 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.69 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-5.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.602 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.699 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
