Table 3.
Lipinski rules of five values of best docked compounds.
Compound | Druglikeness |
||||
---|---|---|---|---|---|
500 ≥ MW (g/mol) | 10 ≥ N or O | 5 ≥ NH or OH | 4.15 ≥ MLogP | Violation | |
Antirhine | 296.41 | 3 | 2 | 2.63 | 0 |
Tetrahydrosecamine | 680.92 | 8 | 1 | 4.42 | 2 |
Presecamine | 676.89 | 8 | 1 | 5.03 | 2 |
Strictosamide | 498.53 | 10 | 5 | −0.43 | 0 |
Strictosidine | 530.57 | 11 | 6 | −0.59 | 3 |
Leepacine | 350.41 | 5 | 1 | 2.21 | 0 |
Secamine | 676.89 | 8 | 1 | 4.29 | 2 |
Dihydrosecamine | 678.90 | 8 | 1 | 4.35 | 2 |
16-Hydrorhazisidine | 651.98 | 7 | 1 | 4.55 | 2 |
HR-1 | 379.51 | 6 | 1 | 2.11 | 0 |
Rhazimol | 363.51 | 5 | 1 | 2.11 | 0 |
Rhazizine | 379.51 | 6 | 1 | 1.86 | 0 |
Decarboxytetrahydrosecamine | 622.88 | 6 | 1 | 4.93 | 2 |
Quercetin | 302.24 | 7 | 5 | −0.56 | 0 |
Quercetin-3-rhamnoside | 448.38 | 11 | 7 | −1.84 | 2 |
Isoquercetin | 464.38 | 12 | 8 | −2.59 | 2 |
Rutin | 610.52 | 16 | 10 | −3.89 | 3 |
Apigenin | 270.24 | 5 | 3 | 0.52 | 0 |
Luteolin | 286.24 | 6 | 4 | −0.03 | 0 |
Luteolin-7-glucoside | 448.38 | 11 | 7 | −2.10 | 2 |
kaempferol rhamnoside rutinoside | 740.66 | 19 | 11 | −4.77 | 3 |
CID: 9,603,606 | 285.36 | 4 | 1 | 1.68 | 0 |
CID: 2,936,295 | 366.84 | 4 | 0 | 3.70 | 0 |
Leuconolam | 326.39 | 5 | 2 | 1.76 | 0 |
Strictamine N-oxide | 338.40 | 5 | 0 | 0.69 | 0 |
Rhazicine | 368.43 | 6 | 2 | 1.80 | 0 |
Strictisidine | 348.40 | 5 | 0 | 2.13 | 0 |
kaempferol | 286.24 | 6 | 4 | −0.03 | 0 |
3-epi-Antirhine | 296.41 | 3 | 2 | 2.63 | 0 |
Condylocarpine | 322.40 | 4 | 1 | 2.82 | 0 |
Tetrahydroalstonine | 352.43 | 5 | 1 | 2.13 | 0 |
Rhazinaline | 350.41 | 5 | 0 | 2.13 | 0 |
Stricticine | 338.40 | 5 | 1 | 2.07 | 0 |
Serpentine | 349.40 | 5 | 1 | 2.21 | 0 |
Rhazinilam | 294.39 | 3 | 1 | 2.99 | 0 |
Yohimbine | 354.44 | 5 | 2 | 2.21 | 0 |
Rhazine | 354.44 | 5 | 0 | 2.70 | 0 |
2-Methoxy 1–2 dihydrorhazamine | 382.45 | 6 | 1 | 2.02 | 0 |
Isorhazicine | 368.43 | 6 | 2 | 1.80 | 0 |
Oseltamivir | 312.40 | 6 | 2 | 0.63 | 0 |