Table 3. Main molecular parameters described by Lipinski's rule of five by Osiris Property Explorer† and Molinspiration Cheminformatics‡ and predicted activity by prediction of activity spectra for substances method of proposed compounds.
| Compound | MW† | clogP† | TPSA† | NHA‡ | NHD‡ | NRB‡ | Solubility† | Drug likeness† | PASS Pa – antiviral | PASS – main activity | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| General | Influenza | Hepatitis | ||||||||||
| Oleanolic acid | 456.0 | 6.06 | 57.53 | 3 | 2 | 1 | -6.13 | -1.78 | 0.493 | 0.836 | chemopreventive hepatoprotectants |
|
| Chloroquine | 319.0 | 4.01 | 28.16 | 3 | 1 | 8 | -4.06 | 7.39 | lack | antiprotozoal | ||
| Favipiravir | 157.0 | -0.74 | 89.10 | 5 | 3 | 1 | -1.21 | -1.99 | 0.321 | 0.434 | antiallergic | |
| Remdesivir | 602.0 | 0.30 | 213.3 | 14 | 5 | 2 | -4.99 | -30.30 | 0.814 | 0.544 | antiviral | |
| Galidesivir | 265.0 | -2.21 | 140.3 | 8 | 7 | 2 | -1.04 | -0.1 | 0.571 | 0.373 | purine nucleosidase inhibitor | |
| Tilorone | 410.0 | 4.06 | 42.01 | 5 | 0 | 12 | -4.80 | 7.11 | lack | CYP2 substrate | ||
| 1a | 749.0 | 8.78 | 117.0 | 9 | 2 | 11 | -8.45 | -3.39 | 0.329 | 0.668 | NF-κB stimulant | |
| 1b | 863.0 | 8.59 | 153.8 | 11 | 3 | 16 | -9.17 | 5.63 | 0.333 | 0.654 | NF-κB stimulant | |
| 2a | 765.0 | 7.85 | 137.2 | 10 | 3 | 12 | -7.94 | 2.9 | 0.324 | 0.665 | NF-κB stimulant | |
| 2b | 879.0 | 7.66 | 174.0 | 12 | 4 | 17 | -8.66 | 5.22 | 0.330 | 0.667 | NF-κB stimulant | |
| 3a | 763.0 | 7.93 | 126.2 | 10 | 2 | 9 | -7.91 | 0.88 | 0.323 | 0.608 | NF-κB stimulant | |
| 3b | 877.0 | 7.74 | 163.0 | 12 | 3 | 14 | -8.63 | 3.16 | 0.329 | 0.582 | NF-κB stimulant | |
| 4 | 1238.0 | 8.34 | 258.0 | 19 | 5 | 27 | -11.72 | -27.19 | 0.555 | 0.359 | antineoplastic | |
| 5 | 1254.0 | 7.41 | 278.2 | 20 | 6 | 28 | -11.26 | -27.56 | no data | no data | ||
| 6 | 1252.0 | 7.50 | 267.2 | 20 | 5 | 25 | -11.23 | -29.52 | no data | no data | ||
| 7 | 971.0 | 7.37 | 205.0 | 14 | 7 | 17 | -8.81 | 6.07 | 0.339 | antineoplastic | ||
| 8 | 987.0 | 6.44 | 225.2 | 15 | 8 | 18 | -8.31 | 5.67 | 0.335 | antineoplastic | ||
| 9 | 985.0 | 6.53 | 214.2 | 15 | 7 | 15 | -8.27 | 3.7 | 0.336 | antineoplastic | ||
| 10a | 1061.0 | 12.6 | 105.1 | 11 | 1 | 25 | -11.96 | 10.46 | 0.375 | NF-κB stimulant and membrane integrity antagonist | ||
| 10b | 1131.0 | 13.94 | 122.2 | 12 | 1 | 27 | -12.87 | 6.1 | 0.359 | NF-κB stimulant and membrane integrity antagonist | ||
| 11a | 1077.0 | 11.67 | 125.4 | 12 | 2 | 26 | -11.46 | 10.71 | 0.391 | NF-κB stimulant and membrane integrity antagonist | ||
| 11b | 1147.0 | 13.01 | 142.4 | 13 | 2 | 28 | -12.32 | 6.37 | 0.375 | NF-κB stimulant and membrane integrity antagonist | ||
| 12a | 1075.0 | 11.75 | 114.4 | 12 | 1 | 23 | -11.43 | 9.22 | 0.333 | NF-κB stimulant and membrane integrity antagonist | ||
| 12b | 1145.0 | 13.01 | 131.4 | 13 | 1 | 25 | -12.29 | 4.87 | 0.317 | NF-κB stimulant and membrane integrity antagonist | ||
†
Osiris Property Explorer data.
‡
Molinspiration Cheminformatics data.
clogP: Log of octanol/water partition coefficient; MW: Molecular weight; NHA: Number of hydrogen bond acceptors; NHD: Number of hydrogen bond donors; NRB: Number of rotatable bonds; Pa: Probability of activity predicted by the PASS method; PASS: Prediction of activity spectra for substances; TPSA: Topological polar surface area.