Table 1.
Selected physicochemical data for the ligands L1–L5 and the analysis of the drug-likeness of these compounds.
| MW [g/mol] | cLogP | Num. of H-Bond Acceptors | Num. of H-Bond Donors | tPSA [Å]2 | WLogP | MR | Number of Atoms | Num. of Rotatable Bonds | XlogP3 | Number of Rings | Num. of Carbons | Number of Heteroatoms | Lipinski/Ghose/ Veber/Egan/ Muegge Violations |
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| L1 | 326.44 | 3.31 | 4 | 0 | 106.98 | 3.53 | 93.68 | 36 | 6 | 3.12 | 3 | 16 | 6 | 0/0/0/0/0 |
| L2 | 314.38 | 3.09 | 4 | 0 | 50.50 | 3.41 | 97.92 | 42 | 6 | 2.92 | 3 | 20 | 4 | 0/0/0/0/0 |
| L3 | 322.36 | 2.95 | 6 | 0 | 76.78 | 3.21 | 92.39 | 42 | 6 | 2.76 | 3 | 18 | 6 | 0/0/0/0/0 |
| L4 | 320.39 | 1.77 | 4 | 0 | 60.36 | 2.09 | 96.43 | 44 | 6 | 1.24 | 3 | 18 | 6 | 0/0/0/0/0 |
| L5 | 414.50 | 5.13 | 4 | 0 | 50.50 | 5.72 | 132.93 | 54 | 6 | 5.60 | 5 | 28 | 4 | 1/1/0/0/1 |
| Lipinski [29] | ≤500 | ≤5 | ≤10 | ≤5 | ≤140 | |||||||||
| Ghose [30] | 160 ≤ MW ≤ 480 | −0.4 ≤ Wlog P≤ 5.6 | 40 ≤ MR ≤ 130 | 20 ≤ atoms ≤ 70 | ||||||||||
| Veber [31] | ≤140 | ≤10 | ||||||||||||
| Egan [32] | ≤131.6 | ≤5.88 | ||||||||||||
| Muegge [33] | 200 ≤ MW ≤ 500 | ≤10 | ≤5 | ≤150 | ≤15 | −2 ≤ XlogP3 ≤ 5 | ≤7 | >4 | > 1 |
MW—molecular weight; cLogP—consensus LogP calculated by SwissADME online tool; tPSA—topological polar surface area; WLogP—logP calculated with SwissADME online tool; MR—molar refractivity; XlogP3—logP calculated with atomistic and knowledge-based method calculated using SwissADME online tool. Violations are highlighted in red.