Table 4.
Pharmacokinetic parameters and toxicity prediction of research compounds.
| Designed compounds | miLogP | TPSA (Å2) | MW (g/mol) | LD50 (mg/kg) | Toxicity prediction* |
|---|---|---|---|---|---|
| 1 | 2.9 | 65.72 | 262.27 | 1,000 | 4 |
| 2 | 3.29 | 81.25 | 277.28 | 1,000 | 4 |
| 3 | 3.13 | 54.87 | 300.32 | 1,000 | 4 |
| 4 | 3.52 | 70.39 | 315.33 | 1,000 | 4 |
| 6a | 6.58 | 147.64 | 624.66 | 1,000 | 4 |
| 6b | 6.21 | 157.34 | 714.74 | 1,000 | 4 |
| 6c | 6.41 | 156.87 | 654.68 | 1,000 | 4 |
| 6d | 6.62 | 156.87 | 654.68 | 1,000 | 4 |
| 6e | 6.64 | 156.87 | 654.68 | 1,000 | 4 |
| 6f | 6.79 | 156.87 | 668.71 | 1,000 | 4 |
| 6g | 6.99 | 156.87 | 668.71 | 1,000 | 4 |
| 6h | 7.01 | 156.87 | 668.71 | 1,000 | 4 |
| 6i | 7.29 | 156.87 | 682.74 | 1,000 | 4 |
| 6k | 7.49 | 156.87 | 682.74 | 1,000 | 4 |
| 6l | 7.52 | 156.87 | 682.74 | 1,000 | 4 |
| 6m | 3.14 | 104.34 | 429.48 | 1,000 | 4 |
| 6n | 4.05 | 104.34 | 469.55 | 1,000 | 4 |
| 6o | 2.79 | 118.93 | 452.48 | 1,000 | 4 |
| 6p | 2.99 | 113.58 | 471.52 | 1,000 | 4 |
| Ellipticine | 4.28 | 28.68 | 246.31 | 178 | 3 |
*Toxicity prediction class: 1 → 6 (High toxicity to non-toxic).