Table 2 Insilico ADMET screening for proposed compounds (T1-21)
Comp | Mol. Wt | Dipole | Donar HB | Accept HB | Q Plog o/w | # Met abolism | RO5 | % Human Oral Absorption |
|---|---|---|---|---|---|---|---|---|
Acceptable rangeAcceptable range | ≤ 500 | (0.0–0.13) | ≤ 5 | ≤ 10 | (− 2.0 to 6.5) | (1–8) | < 5 | > 80% High, < 25% low |
T1 | 255.294 | 0 | 0 | 3.5 | 3.191 | 2 | 0 | 100 |
T2 | 289.739 | 0 | 0 | 3.5 | 3.711 | 2 | 0 | 100 |
T3 | 334.19 | 0 | 0 | 3.5 | 3.79 | 2 | 0 | 100 |
T4 | 300.291 | 0 | 0 | 4.5 | 2.453 | 3 | 0 | 85.318 |
T5 | 345.289 | 0 | 0 | 5.5 | 1.854 | 4 | 0 | 68.545 |
T6 | 315.346 | 0 | 0 | 5 | 3.298 | 4 | 0 | 100 |
T7 | 345.372 | 0 | 0 | 5.75 | 3.467 | 5 | 0 | 100 |
T8 | 301.319 | 0 | 1 | 5 | 2.741 | 4 | 0 | 94.853 |
T9 | 298.362 | 0 | 0 | 4.5 | 3.956 | 3 | 0 | 100 |
T10 | 324.184 | 0 | 0 | 3.5 | 4.148 | 2 | 0 | 100 |
T11 | 285.32 | 0 | 0 | 4.25 | 3.269 | 3 | 0 | 100 |
T12 | 271.293 | 0 | 1 | 4.25 | 2.62 | 3 | 0 | 93.546 |
T13 | 271.293 | 0 | 1 | 4.25 | 2.675 | 3 | 0 | 95.445 |
T14 | 460.086 | 0 | 0 | 3.5 | 4.4 | 2 | 0 | 100 |
T15 | 297.374 | 0 | 0 | 3.5 | 4.221 | 3 | 0 | 100 |
T16 | 273.284 | 0 | 0 | 3.5 | 3.446 | 2 | 0 | 100 |
T17 | 358.629 | 0 | 0 | 3.5 | 4.619 | 2 | 0 | 100 |
T18 | 305.353 | 0 | 0 | 3.5 | 4.193 | 2 | 0 | 100 |
T19 | 352.18 | 0 | 0 | 3.5 | 3.199 | 2 | 0 | 100 |
T20 | 307.729 | 0 | 0 | 3.5 | 3.912 | 2 | 0 | 100 |
T21 | 287.292 | 0 | 2 | 5 | 1.9 | 4 | 0 | 80.1 |
Olaparib | 434.469 | 0 | 1 | 8 | 2.504 | 1 | 0 | 81.826 |
Tamoxifen | 371.521 | 0 | 0 | 2.75 | 6.393 | 3 | 1 | 100 |