Table 4.
In silico prediction of physicochemical properties, absorption, distribution, excretion, and toxicity of the most promising compounds BZG1, BZG2, and BZG3.
| Properties | Compounds | ||
|---|---|---|---|
| BZG1 | BZG2 | BZG3 | |
| Physicochemical | |||
| MM (g/mol) | 359.16 | 366.17 | 336.21 |
| nHA | 5 | 7 | 4 |
| nHD | 2 | 2 | 3 |
| nRot | 8 | 7 | 7 |
| TPSA | 62.72 | 96.63 | 58.07 |
| LogS | − 3.99 | − 5.18 | − 0.90 |
| LogP | 3.13 | 3.56 | 2.47 |
| Absorption | |||
| Caco-2 permeability | No | No | Yes |
| P-gp Inhibitor | No | No | No |
| P-gp Substrate | No | Yes | Yes |
| HIA | No | Yes | Yes |
| Distribution | |||
| VD | 0.95 L/kg | 0.51 L/kg | 3.09 L/kg |
| BBB Penetration | No | Yes | Yes |
| Excretion | |||
| T 1/2 | Short | Short | Short |
| Toxicity | |||
| hERG Blockers | Yes | No | No |
| H-HT | No | No | No |
| DILI | Yes | Yes | Yes |
| Carcinogenicity | No | No | No |
MW: molecular weight; Log P: partition coefficient log; LogS: log of solubility; TPSA: topological polar surface area; nHA: hydrogen acceptors; nHD: hydrogen donor; nRot: rotatable bonds; HIA: gastrointestinal absorption; P-gp: P-glycoprotein; Caco-2: human colon carcinoma cell line; VD: distribution volume; BBB: blood–brain barrier; T1/2: half-life; hERG: human ether-a-go-go related gene; H-HT: Human Hepatotoxicity; DILI: Drug-Induced Liver Injury.