Table 1.
In-silico ADME properties of MLT, 5-MT and compounds 1-5.
| Compounds | MW | cLogP | cLogS | TPSA | NORTB | HBA | HBD | %ABS | Lipinski’s violation |
|---|---|---|---|---|---|---|---|---|---|
| MLT | 232.28 | 1.86 | –2.34 | 54.12 | 5 | 2 | 2 | 90.33 | 0 |
| 5-MT | 190.24 | 1.68 | –2.44 | 51.04 | 3 | 2 | 2 | 91.39 | 0 |
| 1 | 274.32 | 1.99 | –2.38 | 60.33 | 6 | 3 | 1 | 88.19 | 0 |
| 2 | 336.38 | 3.02 | –3.85 | 60.33 | 7 | 3 | 1 | 88.19 | 0 |
| 3 | 415.28 | 3.78 | –4.76 | 60.33 | 7 | 3 | 1 | 88.19 | 0 |
| 4 | 386.44 | 4.17 | –4.99 | 60.33 | 7 | 3 | 1 | 88.19 | 0 |
| 5 | 373.24 | 3.91 | –4.72 | 54.12 | 6 | 2 | 2 | 90.33 | 0 |
Abbreviations: %ABS: percentage of oral absorption; cLogP: calculated octanol/water partition coefficient; cLogS: solubility parameter; HBA: number of hydrogen bond acceptors; HBD: number of hydrogen bond donors; Lipinski’s violation: 0 is good and 4 is bad; MW: molecular weight; NORTB: number of rotatable bonds; TPSA: topological polar surface area.