Table 3. Important Computed ADMET Properties of the Screened Out AA Derivativesa.
| AA derivatives | Caco2 permeability (log Papp in 10–6 cm/s) | intestinal absorption (human) (% absorbed) | VDss (human) (log L/kg) | fraction unbound (human) | P-gp substrate (yes/no) |
|---|---|---|---|---|---|
| AA11 | 0.684 | 98.43 | –1.596 | 0.04 | no |
| AA12 | 1.07 | 100 | –1.485 | 0.125 | yes |
| AA16 | 1.25 | 95.899 | –1.496 | 0.232 | no |
| AA20 | 0.873 | 56.592 | –0.398 | 0.199 | yes |
| AA21 | 1.249 | 96.995 | –1.12 | 0.089 | yes |
| AA22 | 0.305 | 46.001 | –0.308 | 0.153 | yes |
| AA23 | 1.222 | 89.976 | –0.231 | 0.206 | no |
| AA24 | 0.888 | 95.688 | –1.723 | 0.41 | no |
| AA25 | 0.92 | 97.934 | –1.641 | 0.29 | no |
| AA33 | 1.127 | 91.257 | –0.035 | 0.166 | yes |
| AA34 | 1.084 | 90.567 | 0.014 | 0.113 | yes |
| AA72 | 1.314 | 97.793 | 1.026 | 0.007 | yes |
| AA75 | 1.568 | 100 | –0.158 | 0 | no |
| AA95 | 1.031 | 96.303 | 0.107 | 0.268 | no |
| AA96 | 1.778 | 94.729 | 0.161 | 0.202 | no |
| AA97 | 1.386 | 95.664 | 0.083 | 0.225 | no |
| AA98 | 1.351 | 97.828 | –0.082 | 0.249 | no |
a
Caco-2 cell permeability (log Papp in 10–6 cm/s >0.09); intestinal absorption (human), % absorbed (>30); VDss (human) (log L/kg) (low if <−0.15 and high if >0.45).