2-Phenyl-3-(2-furyl)prop-2-enal
| Common Name: |
2-Phenyl-3-(2-furyl)prop-2-enal |
| IUPAC Name: |
(E)-3-(furan-2-yl)-2-phenylprop-2-enal |
| Molecular Formula: |
C13H10O2 |
| SMILES: |
C1=CC=C(C=C1)C(=CC2=CC=CO2)C=O |
| Inchi: |
1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9- |
| Inchi Key: |
JPESOGFYFXAURP-XFXZXTDPSA-N |
| Cas No: |
57568-60-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
198.22 |
| Mass (g/mol) |
198.068 |
| Molar Refractivity |
59.09 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
30.21 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
11 |
| Melting Point (°C) |
56.00 to 57.00 |
| Boiling Point (°C@760.00mm Hg) |
325.00 to 327.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000211 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
3.019 |
| iLOGP |
2.10 |
| XLOGP3 |
2.55 |
| WLOGP |
2.91 |
| MLOGP |
1.64 |
| ESOL Log S |
-3.02 |
| ESOL Solubility (mg/ml) |
0.189 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.83 |
| Ali Solubility (mg/ml) |
0.29 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.17 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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 |
0.829 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.171 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
