Table 3.
The physiochemical, lipophilicity, water solubility, pharmacokinetics, drug likeliness and toxicity predictions of the best 23 antiviral small molecules selected from Lib-A (A-1 to A-8), Lib-B (B-9 to B-14) and Lib-C (C-15 to C-23).
| S/N | Ligand ID | SwissADME
tools |
admetSAR -
2.0 |
||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Physiochemical
properties |
Lipophilicity |
Water
solubility |
Pharmacokinetics |
Drug
likeness |
Toxicity
prediction |
||||||||||||
| MW | NRB | HBA | HBD | MR | TPSA | Consensus Log Po/w | Class | GI absorption | Lipinski | Veber | Muegge | Human ether-a-go-go-related gene inhibition | AMES toxicity | Acute oral toxicity (c) | Carcinogenicity (three-class) | ||
| A-1 | F0015-0201 | 406.78 | 4 | 5 | 1 | 107.8 | 109.06 | 3.17 | Moderately | High | 0 | 0 | 0 | Weak inhibitor | AMES toxic | III | Non-required |
| A-2 | F0265-1326 | 396.44 | 8 | 5 | 1 | 115.18 | 77.1 | 2.68 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| A-3 | F1641-0167 | 317.34 | 4 | 3 | 0 | 95.38 | 46.61 | 3.16 | Moderately | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| A-4 | F1011-1885 | 386.79 | 5 | 4 | 3 | 109.74 | 116.05 | 1.79 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | AMES toxic | III | Non-required |
| A-5 | F0886-0045 | 403.48 | 6 | 3 | 1 | 120.09 | 73.85 | 3.15 | Moderately | High | 0 | 0 | 0 | Strong inhibitor | Non-AMES toxic | III | Non-required |
| A-6 | F2711-0202 | 351.37 | 4 | 3 | 2 | 105.83 | 61.44 | 2.23 | Soluble | High | 0 | 0 | 0 | Strong inhibitor | Non-AMES toxic | III | Non-required |
| A-7 | F1057-0056 | 367.36 | 6 | 5 | 2 | 106.28 | 113.25 | 1.71 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | AMES toxic | III | Non-required |
| A-8 | F0452-4293 | 288.42 | 0 | 2 | 1 | 85.36 | 37.3 | 3.46 | Soluble | Soluble | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Warning |
| B-9 | F2679-0163 | 449.5 | 6 | 5 | 1 | 130.64 | 99.24 | 3.77 | Moderately | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required | |
| B-10 | F6355-0442 | 369.37 | 7 | 5 | 3 | 99.14 | 111.88 | 0.79 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| B-11 | F0648-0053 | 492.51 | 8 | 7 | 3 | 128.48 | 169.29 | 2.11 | Soluble | Low | 1 | 1 | 1 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| B-12 | F0648-0756 | 459.48 | 8 | 7 | 3 | 113.24 | 191.96 | 1.93 | Soluble | Low | 0 | 1 | 1 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| B-13 | F0612-0047 | 365.45 | 5 | 4 | 1 | 94.65 | 114.59 | 2.81 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| B-14 | F2644-0465 | 382.37 | 4 | 5 | 1 | 102.24 | 118.55 | 0.79 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-15 | 8250 | 422.48 | 7 | 5 | 2 | 120.74 | 94.44 | 2.66 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-16 | 7017 | 412.44 | 6 | 6 | 3 | 114.29 | 127.32 | 0.23 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-carcinogens |
| C-17 | 5804 | 379.36 | 6 | 6 | 3 | 97.8 | 132.27 | –0.85 | Very Soluble | Low | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-carcinogens |
| C-18 | 8396 | 411.45 | 6 | 5 | 2 | 116.3 | 113.22 | 1.06 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-19 | 5510 | 430.54 | 8 | 5 | 2 | 121.63 | 88.1 | 2.62 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-20 | 728 | 396.46 | 9 | 4 | 2 | 108.73 | 121.33 | 2.31 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-21 | 7018 | 411.45 | 5 | 5 | 3 | 116.52 | 124.08 | 1.3 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-22 | 2676 | 424.45 | 7 | 6 | 1 | 116.82 | 110.43 | 1.75 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |
| C-23 | 8489 | 373.34 | 3 | 6 | 3 | 97.16 | 124.08 | 0.6 | Soluble | High | 0 | 0 | 0 | Weak inhibitor | Non-AMES toxic | III | Non-required |