Table 3 Physicochemical and pharmacokinetic ADMET properties generated using the SwissADME tool.
Properties | BG | PG | T24 | T25 | T9 |
|---|---|---|---|---|---|
Molecular weight (g/mol) | 248.37 | 234.34 | 810.26 | 852.34 | 942.31 |
Molecular formula | C9H16N2O2S2 | C8H14N2O2S2 | C39H51N7S6 | C42H57N7S6 | C42H51N7O6S6 |
Hydrogen bond donor | 1 | 1 | 0 | 0 | 3 |
Hydrogen bond acceptor | 4 | 4 | 4 | 4 | 10 |
Log P | 1.82 | 1.59 | 5.93 | 6.59 | 4.00 |
Log S | − 0.95 | − 0.70 | − 11.15 | − 12.15 | − 5.35 |
TPSA (Topological polar surface area) | 101.17 Å2 | 101.17 Å2 | 194.85 Å2 | 194.85 Å2 | 230.85 Å2 |
GI absorption | High | High | Low | Low | Low |
BBB permeant | No | No | No | No | No |
P-gp substrate | No | No | Yes | Yes | Yes |
Log Kp (skin permeation) | − 7.93 cm/s | − 8.10 cm/s | − 3.33 cm/s | − 2.96 cm/s | − 11.11 cm/s |
Bioavailability score | 0.55 | 0.55 | 0.17 | 0.17 | 0.17 |
