Predicted pharmacokinetic properties of compounds 7a–l.
| Compound | Molecular weight (range ≤ 500) | Rotatable bonds (range 1–10) | H-bond acceptors (range ≤ 10) | H-bond donors (range ≤ 5) | TPSA | Log Po/w (range ≤ 5) | QP log S (solubility) | Bioavailability score (range 0.4–0.6) | Synthetic accessibility | Lipinski violations |
|---|---|---|---|---|---|---|---|---|---|---|
| 7a | 411.56 | 9 | 4 | 1 | 88.63 | 4.69 | −6.91 | 0.55 | 4.22 | 0 |
| 7b | 445.57 | 8 | 4 | 1 | 88.63 | 4.26 | −7.44 | 0.55 | 4.33 | 1 |
| 7c | 459.60 | 8 | 4 | 1 | 88.63 | 4.57 | −7.74 | 0.55 | 4.51 | 1 |
| 7d | 459.60 | 8 | 4 | 1 | 88.63 | 4.35 | −7.74 | 0.55 | 4.48 | 1 |
| 7e | 459.60 | 8 | 4 | 1 | 88.63 | 4.68 | −7.74 | 0.55 | 4.45 | 1 |
| 7f | 521.67 | 9 | 4 | 1 | 88.63 | 5.01 | −8.91 | 0.17 | 4.74 | 2 |
| 7g | 513.57 | 9 | 7 | 1 | 88.63 | 2.90 | −8.29 | 0.17 | 4.48 | 2 |
| 7h | 513.57 | 9 | 7 | 1 | 88.63 | 4.64 | −8.29 | 0.17 | 4.48 | 2 |
| 7i | 513.57 | 9 | 7 | 1 | 88.63 | 4.69 | −8.29 | 0.17 | 4.41 | 2 |
| 7j | 480.02 | 8 | 4 | 1 | 88.63 | 4.43 | −8.03 | 0.55 | 4.32 | 1 |
| 7k | 490.57 | 9 | 6 | 1 | 134.45 | 3.76 | −7.5 | 0.55 | 4.44 | 0 |
| 7l | 481.55 | 8 | 6 | 1 | 88.63 | 4.42 | −7.76 | 0.55 | 4.36 | 1 |