Table 2 Properties of selected ligands for assessing their drug-likeness
Agent | Molecular weight | nHA | nHD | nRot | nRing | MaxRing | nHet | fChar | nRig | Stereo centers | TPSA | logS | logP | logD | RO5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Pranazepide | 438.45 | 6 | 2 | 4 | 6 | 12 | 7 | 0 | 33 | 1 | 77.56 | −5.6 | 4.23 | 3.76 | Yes |
Derquantel | 479.6 | 7 | 2 | 0 | 8 | 14 | 7 | 0 | 34 | 6 | 74.27 | −4.97 | 4.4 | 2.6 | Yes |
Tadalafil | 389.41 | 7 | 1 | 1 | 6 | 17 | 7 | 0 | 32 | 2 | 74.87 | −5.36 | 2.9 | 2.43 | Yes |
Casopitant | 616.62 | 6 | 0 | 9 | 4 | 6 | 13 | 0 | 26 | 3 | 47.1 | −5.18 | 5.48 | 4.32 | No |
Afacifenacin | 481.52 | 5 | 1 | 6 | 5 | 10 | 8 | 0 | 30 | 1 | 44.81 | −6.63 | 5.91 | 4.58 | No* |
Piketoprofen | 344.41 | 4 | 1 | 5 | 3 | 6 | 4 | 0 | 21 | 1 | 62.29 | −4.58 | 3.77 | 3.69 | Yes |
Bemcentinib | 506.66 | 8 | 3 | 3 | 7 | 15 | 8 | 0 | 41 | 1 | 101.74 | −3.45 | 4.73 | 3.92 | No* |
Fluazuron | 506.21 | 6 | 2 | 8 | 3 | 6 | 13 | 0 | 20 | 0 | 80.32 | −7.63 | 5.26 | 4.16 | No |
Heliomycin | 376.36 | 6 | 4 | 0 | 5 | 16 | 6 | 0 | 25 | 0 | 115.06 | −5.55 | 4.71 | 1.86 | Yes |
Etoposide | 588.56 | 13 | 3 | 5 | 7 | 16 | 13 | 0 | 37 | 10 | 160.83 | −3.57 | 1.69 | 1.79 | No* |
Optimal range | 100–600 | 0–12 | 0–7 | 0–11 | 0–6 | 0–18 | 1–15 | −4 − 4 | 0–30 | ≤ 2 | 0–140 | -4-0.5 | 0–3 | 1–3 | Yes |