Table 3.
Properties of ligand
| Ligand properties | CID: 11006393 |
|---|---|
| Molecular weight (g/mol) | 583.672 |
| Hydrogen bond acceptor | 8 |
| Hydrogen bond donor | 1 |
| Rotatable bonds | 13 |
| cLogP | 6.24 |
| Solubility | −6.94 |
| Drug likeness | −4.83 |
| Blood–brain barrier (BBB) (probability) | BBB+ (0.5555) |
| Human intestinal absorption (HIA) (probability) | HIA+ (0.9430) |
| Caco2 permeability (probability) | Caco2−(0.5877) |
| CYP450 2D6 inhibitor (probability) | Noninhibitor (0.8727) |
| Carcinogens (probability) | Noncarcinogen (0.5737) |
| Acute oral toxicity (probability) | Category III (0.4436) |
| Aqueous solubility (LogS) | −4.1696 |
| Rat acute toxicity (LD50, mol/kg) | 2.8979 |
| Fish toxicity (LC50, mg/L) | 1.1515 |
| Solvent accessibility surface area (Å2) | 678.096 |
| Ames toxicity (probability) | Non-ames toxic (0.5451) |
| Honey bee toxicity (HBT) (probability) | High HBT (0.5243) |
Abbreviations: CID, compound identifier; cLogP, logP value of a compound; LC, lethal concentration; LD, lethal dose; LogS, water solubility.