Table 2.
SwissADME results, the selected compound showed in bold
| Properties | ZINC03915684 | ZINC67910750 | ZINC31157475 | ZINC77269667 | ZINC04096393 | Nelfinavir |
| MWa (g mol-1) | 718.61 | 686.65 | 386.35 | 702.70 | 636.47 | 567.78 |
| Log S (ESOL) mol L-1 | -6.22 | -1.85 | -3.44 | -4.12 | -3.65 | -6.36 |
| Solubility (mg ml-1) | 6.02e-07 | 1.40e-02 | 3.67e-04 | 7.60e-05 | 2.24e-04 | 4.34e-07 |
| Heavy atoms | 52 | 48 | 28 | 50 | 45 | 40 |
| No. H-bond acceptors | 16 | 17 | 8 | 15 | 18 | 5 |
| No. of rotational bonds | 14 | 14 | 4 | 16 | 10 | 12 |
| Log Po/w (iLOGP)c | 1.65 | 2.50 | 2.29 | 2.77 | 1.24 | 4.24 |
| Lipinski’s rule of five (violation) | 3 | 3 | 0 | 3 | 3 | 1 |
| Ghose (violation) | 3 | 4 | 0 | 4 | 2 | 3 |
| Veber (violation) | 2 | 2 | 0 | 2 | 1 | 1 |
| Egan (violation) | 1 | 1 | 0 | 1 | 1 | 0 |
| Muegge (violation) | 4 | 5 | 0 | 5 | 4 | 1 |
| Bioavailability score | 0.11 | 0.11 | 0.56 | 0.17 | 0.17 | 0.55 |
| Synthetic accessibility | 6.00 | 7.37 | 4.31 | 6.56 | 5.34 | 5.58 |
| GId absorption | Low | Low | High | Low | Low | Low |
| BBBe permeant | No | No | No | No | No | No |
| P-gpf substrate | No | No | Yes | Yes | Yes | Yes |
| Log Kp (skin permeation) cm s-1 | -7.86 | -12.08 | -7.36 | -9.78 | -9.93 | -5.74 |
| ABS % | 13.07 | 19.09 | 66.73 | 21.67 | 1.82 | 65.11 |
| TPSA (Å2) | 278.04 | 260.59 | 122.52 | 253.13 | 310.66 | 127.20 |
aMolecular weight.
bSolubility.
cPredicted octanol/water partition coefficient.
dGastrointestinal.
eBlood-Brain barrier.
fPermeability glycoprotein.