2-Phenyl-3-carbethoxyfuran
| Common Name: |
2-Phenyl-3-carbethoxyfuran |
| IUPAC Name: |
ethyl 2-phenylfuran-3-carboxylate |
| Molecular Formula: |
C13H12O3 |
| SMILES: |
CCOC(=O)C1=C(OC=C1)C2=CC=CC=C2 |
| Inchi: |
1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3 |
| Inchi Key: |
VMAQXZDICAYJMS-UHFFFAOYSA-N |
| Cas No: |
50626-02-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
216.23 |
| Mass (g/mol) |
216.079 |
| Molar Refractivity |
60.23 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
39.44 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
11 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
331.00 to 332.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00013 |
| Vapor Density (Air =1) |
7.4 |
| Fraction Csp3 |
0.15 |
| LogP |
3.123 |
| iLOGP |
2.78 |
| XLOGP3 |
2.87 |
| WLOGP |
3.12 |
| MLOGP |
1.92 |
| ESOL Log S |
-3.23 |
| ESOL Solubility (mg/ml) |
0.126 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.36 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.62 |
| 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) |
-5.58 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.831 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.987 |
| 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 |
