Table 14 Physicochemical and ADME properties (pharmacokinetics) of designed parthenolide compounds against the MDA-MB-231 cell line
S/No | MW (g/mol) | nAH | nRB | HBA | HBD | MR | TPSA (Å2) | iLOGP | BBB | PAINS | Brenk |
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 496.9 | 6 | 6 | 8 | 0 | 119.86 | 65.13 | 4.02 | NO | 0 | 4 |
2 | 492.49 | 6 | 6 | 8 | 2 | 123.66 | 117.17 | 3.41 | NO | 0 | 5 |
3 | 492.39 | 6 | 5 | 5 | 1 | 129.24 | 91.15 | 4.33 | NO | 0 | 5 |
4 | 493.38 | 6 | 5 | 6 | 1 | 126.86 | 85.36 | 3.9 | NO | 0 | 4 |
5 | 488.48 | 6 | 6 | 9 | 1 | 121.69 | 102.43 | 3.23 | NO | 0 | 4 |
6 | 581.29 | 6 | 5 | 5 | 1 | 134.62 | 91.15 | 4.15 | NO | 0 | 5 |
7 | 492.39 | 6 | 5 | 5 | 1 | 129.24 | 91.15 | 3.91 | NO | 0 | 5 |
8 | 476.53 | 6 | 5 | 7 | 0 | 121.98 | 103.93 | 4.08 | NO | 0 | 5 |
9 | 489.2 | 6 | 5 | 5 | 0 | 133.01 | 65.13 | 0 | NO | 0 | 5 |
10 | 460.47 | 6 | 6 | 8 | 0 | 116.26 | 74.36 | 3.45 | NO | 0 | 4 |
11 | 442.26 | 6 | 5 | 7 | 0 | 117.94 | 65.13 | 0.00 | NO | 0 | 5 |
12 | 458.93 | 6 | 6 | 6 | 0 | 121.35 | 74.36 | 4.02 | NO | 0 | 4 |
13 | 582.28 | 6 | 6 | 6 | 0 | 131.74 | 74.36 | 4.24 | NO | 0 | 4 |
14 | 596.30 | 6 | 6 | 6 | 0 | 136.71 | 74.36 | 4.65 | NO | 0 | 4 |
15 | 521.39 | 6 | 6 | 7 | 1 | 131.79 | 102.43 | 3.67 | NO | 0 | 4 |