| Common Name: | Flufenoxuron |
| IUPAC Name: | N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide |
| Molecular Formula: | C21H11ClF6N2O3 |
| SMILES: | C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F |
| Inchi: | 1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) |
| Inchi Key: | RYLHNOVXKPXDIP-UHFFFAOYSA-N |
| Cas No: | 101463-69-8 |
| Name | Value |
|---|---|
| Lipinski Violations | 1 |
| Ghose Violations | 2 |
| Veber Violations | 0 |
| Egan Violations | 1 |
| Muegge Violations | 1 |
| PubChem: | 91766 |
| Zinc: | ZINC2564891 |
| OdoRactor: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 488.77 |
| Mass (g/mol) | 488.036 |
| Molar Refractivity | 105.26 |
| Net Charge | |
| HBD | 2 |
| HBA | 9 |
| Rt Bonds | 8 |
| Rings | 3 |
| TPSA | 67.43 |
| Hetero Atoms | 12 |
| Heavy Atoms | 33 |
| Aromatic Heavy Atoms | 18 |
| Melting Point (°C) | 169-172 (decomposes) |
| Boiling Point (°C@760.00mm Hg) | |
| Vapor Pressure (mmHg@25.00 °C) | |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.05 |
| LogP | 6.53 |
| iLOGP | 2.61 |
| XLOGP3 | 6.26 |
| WLOGP | 8.75 |
| MLOGP | 5.76 |
| ESOL Log S | -6.69 |
| ESOL Solubility (mg/ml) | 0 |
| ESOL Solubility (mol/l) | 0 |
| ESOL Class: esol_class | Poorly soluble |
| Ali Log S | -7.46 |
| Ali Solubility (mg/ml) | 0 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Poorly soluble |
| Silicos-IT LogSw | -9.35 |
| Silicos-IT Solubility (mg/ml) | 0 |
| Silicos-IT Solubility (mol/l) | 0 |
| Silicos-IT Class | Poorly soluble |
| Name | Value |
|---|---|
| GI Absorption | Low |
| BBB Permeable | 0 |
| PgP Substrate | 1 |
| Log Kp (cm/s) | -4.84 |
| Bioavailability Score | 0.55 |
| Caco2 | 0 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 1.195 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 1 |
| CYP2C9 Inhibitor | 1 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 2.824 |
| Carcinogenicity (Binary) | 0 |
| Carcinogenicity (Trinary) | Non-required |
| Eye Irritation | 0 |
| Hepatotoxicity | 1 |
| Androgen Receptor Binding | 1 |
| Aromatase Binding | 1 |
| Estrogen Receptor Binding | 1 |
| Glucocorticoid Receptor Binding | 1 |
| Thyroid Receptor Binding | 1 |
| BRCP inhibitor | 0 |
| BSEP inhibitor | 1 |
| OATP1B1 inhibitor | 1 |
| OATP1B3 inhibitor | 1 |
| OATP2B1 inhibitor | 0 |
| OCT1 inhibitor | 0 |
| OCT2 inhibitor | 0 |
