Table 4 ADME and drug-likeness properties of the compound isolates (1–7) predicted by the SwissADME.
Predicted parameters | Compounds | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 2 | 3 | 4 | 5 | 6 | 7 | AA | Cipro | Doxorubicin | Letrozole | |
Drug likeness | |||||||||||
MF | C22H44O2 | C30H50O | C24H38O4 | C25H40O5 | C12H12O5 | C17H16O7 | C18H18O7 | C6H8O6 | C17H18FN3O3 | C27H29NO11 | C17H11N5 |
MW (g/mol) | 340.58 | 426.72 | 390.56 | 420.58 | 236.22 | 332.30 | 346.33 | 176.12 | 331.34 | 543.52 | 285.30 |
NRB | 20 | 1 | 17 | 19 | 3 | 4 | 5 | 2 | 3 | 5 | 3 |
NHD | 2 | 1 | 4 | 5 | 5 | 7 | 7 | 6 | 5 | 12 | 4 |
NHA | 0 | 1 | 1 | 2 | 0 | 1 | 0 | 4 | 2 | 6 | 0 |
LogP (iLogP) | 5.66 | 4.72 | 5.47 | 5.46 | 2.46 | 2.92 | 3.39 | -0.31 | 2.24 | 2.58 | 2.20 |
TPSA (A°2) | 26.30 | 20.23 | 55.76 | 75.99 | 57.90 | 87.36 | 76.36 | 107.22 | 74.57 | 206.07 | 78.29 |
Violations (LRo5) | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
Veber’s rule | No | Yes | No | No | Yes | Yes | Yes | Yes | Yes | No | Yes |
ADME predictions | |||||||||||
LogKp (cm/s) | -1.45 | -1.90 | -2.65 | -3.58 | -6.45 | -6.25 | -6.36 | -8.54 | -9.09 | -8.71 | -6.10 |
GIA | Low | Low | High | High | High | High | High | High | High | Low | High |
BBB | No | No | No | No | Yes | No | Yes | No | No | No | Yes |
Inhibitor interaction | |||||||||||
P-gp substrate | No | No | No | No | No | No | No | No | Yes | Yes | No |
CYP1A2 | Yes | No | No | No | Yes | Yes | Yes | No | No | No | Yes |
CYP2C19 | No | No | No | No | No | No | No | No | No | No | Yes |
CYP2C9 | No | No | No | No | No | Yes | Yes | No | No | No | Yes |
CYP2D6 | No | No | Yes | Yes | No | Yes | Yes | No | No | No | Yes |
CYP3A4 | No | No | No | Yes | No | Yes | Yes | No | No | No | No |
