Table 12.
Drug-likeness properties of selected potential natural products.
| Entry | Compound | logP | HIA | BBB | hERG pIC50 | Rotatable Bonds | HBD | HBA | MW |
|---|---|---|---|---|---|---|---|---|---|
| 1 | 25 | 1.991 | + | - | 3.836 | 8 | 2 | 9 | 494.6 |
| 2 | 31 | 1.129 | - | - | 4.580 | 10 | 8 | 18 | 925.1 |
| 3 | 32 | −0.989 | - | - | 4.561 | 13 | 7 | 15 | 626.6 |
| 4 | 43 | 3.258 | + | - | 5.332 | 7 | 1 | 5 | 360.4 |
| 5 | 44 | 3.635 | + | - | 5.456 | 8 | 1 | 5 | 374.5 |
| 6 | 48 | 2.752 | + | + | 4.855 | 5 | 0 | 4 | 286.3 |
| 7 | 51 | 2.307 | + | + | 4.953 | 4 | 0 | 4 | 260.3 |
| 8 | 54 | 5.480 | + | + | 6.054 | 0 | 0 | 3 | 289.3 |
| 9 | 55 | 7.230 | + | + | 6.668 | 2 | 0 | 3 | 379.5 |
| 10 | 56 | 2.076 | - | - | 4.810 | 6 | 2 | 9 | 404.4 |
| 11 | 57 | 2.270 | - | - | 4.872 | 7 | 1 | 9 | 418.4 |
| 12 | 86 | 3.411 | + | - | 4.463 | 7 | 2 | 7 | 474.6 |
| 13 | 88 | 4.945 | + | - | 5.576 | 14 | 2 | 6 | 578.8 |
| 14 | 97 | 5.158 | + | + | 5.625 | 4 | 0 | 1 | 300.5 |
| 15 | 100 | 4.480 | + | - | 5.680 | 7 | 2 | 5 | 372.5 |
| 16 | 105 | 5.770 | + | - | 5.498 | 5 | 1 | 5 | 554.8 |
| 17 | 107 | 3.564 | + | - | 4.708 | 4 | 2 | 5 | 416.6 |
| 18 | 117 | 4.049 | + | - | 5.981 | 5 | 4 | 9 | 528.5 |
| 19 | 118 | −0.320 | - | - | 4.146 | 5 | 8 | 14 | 564.5 |
| 20 | 119 | −0.504 | - | - | 3.960 | 5 | 9 | 15 | 580.5 |
| 21 | 129 | 0.348 | - | - | 4.587 | 8 | 5 | 10 | 506.5 |
| 22 | 130 | −0.473 | - | - | 4.216 | 9 | 5 | 12 | 482.4 |
| 23 | 133 | 3.561 | + | - | 5.617 | 4 | 5 | 6 | 454.5 |
| 24 | 139 | 2.345 | + | + | 3.865 | 0 | 1 | 3 | 188.2 |
| 25 | 140 | 1.284 | + | - | 3.963 | 4 | 2 | 6 | 346.4 |
| 26 | 143 | 2.531 | + | - | 4.917 | 7 | 2 | 7 | 388.4 |
| 27 | 144 | 3.605 | + | - | 5.396 | 6 | 4 | 5 | 436.5 |
| 28 | 153 | 3.472 | + | - | 5.208 | 1 | 3 | 4 | 332.4 |
| 29 | 179 | 1.414 | - | - | 4.310 | 10 | 6 | 12 | 530.5 |
| 30 | 180 | 0.821 | + | - | 4.432 | 11 | 4 | 13 | 654.7 |
| 31 | Ribavirin | −1.85 | 3.325 | 3 | 4 | 9 | 244.2 | ||
| 32 | Oseltamivir | 1.767 | + | - | 3.737 | 9 | 2 | 6 | 312.4 |
| 33 | Efavirenz | 4.013 | + | + | 4.992 | 3 | 1 | 3 | 315.7 |
| 34 | Zidovudine | −0.018 | + | - | 4.089 | 3 | 2 | 9 | 267.2 |
| 35 | Prostratin | 1.971 | + | - | 4.365 | 3 | 3 | 6 | 390.5 |
| 36 | Nevaripine | 1.828 | + | - | 4.890 | 1 | 0 | 5 | 300.7 |
| 37 | Honokiol | 4.362 | + | + | 5.358 | 5 | 2 | 2 | 266.3 |
| 38 | Myricetin | 1.303 | - | - | 4.274 | 1 | 6 | 8 | 318.2 |
| 39 | Foscarnet | −1.535 | + | - | 2.667 | 1 | 3 | 5 | 126.0 |
| 40 | Acyclovir | −1.649 | - | - | 4.302 | 4 | 3 | 8 | 225.2 |
| 41 | Lamivudine | −1.036 | + | - | 3.955 | 2 | 2 | 6 | 229.3 |
| 42 | Plumbagin | 2.345 | + | + | 3.865 | 0 | 1 | 3 | 188.2 |
logP: lipophilicity; HIA: human intestine absorption (+ = can absorb through intestine, - = cannot absorb through intestine); BBB: blood–brain barrier (+ = can cross BBB, - = cannot cross BBB); hERG pIC50: hERG (human ether-a-go-go-related gene) activity (pIC50); HBD: hydrogen bond donor; HBA: hydrogen bond acceptor; MW: molecular weight.