Table 1.
Compliance of designed thieno[3,2-c]pyran analogues and standard drugs to computational parameters of drug-likeness and ADME properties.
| Compounds | Pharmacokinetic property (ADME) dependent on chemical descriptors | Rule of 5 violation | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Oral bioavailability: TPSA (Å2) | MW | Log P | Amine group count | H-bond donor | H-bond acceptor | ||||
| Sec-amine group count | Hydroxyl group count | Nitrogen atom count | Oxygen atom count | ||||||
| 01 | 108.84 | 359.353 | 3.15 | 1 | 0 | 0 | 1 | 6 | 0 |
| 02 | 108.84 | 385.391 | 3.23 | 1 | 0 | 0 | 1 | 6 | 0 |
| 03 | 103.05 | 360.338 | 3.45 | 0 | 0 | 1 | 0 | 7 | 0 |
| 04 | 106.33 | 326.326 | 2.73 | 1 | 0 | 0 | 2 | 4 | 0 |
| 05 | 106.33 | 352.364 | 2.81 | 1 | 0 | 0 | 2 | 4 | 0 |
| 06 | 100.54 | 327.311 | 3.03 | 0 | 0 | 0 | 2 | 4 | 0 |
| 07 | 82.54 | 315.343 | 3.43 | 1 | 0 | 0 | 1 | 4 | 0 |
| 08 | 82.54 | 341.381 | 3.50 | 1 | 0 | 0 | 1 | 4 | 0 |
| 09 | 76.74 | 316.328 | 3.73 | 0 | 0 | 1 | 0 | 4 | 0 |
| 10 | 82.54 | 343.397 | 4.27 | 1 | 0 | 0 | 1 | 4 | 0 |
| 11 | 82.54 | 369.434 | 4.29 | 1 | 0 | 0 | 1 | 4 | 0 |
| 12 | 99.61 | 371.407 | 3.61 | 1 | 0 | 0 | 1 | 5 | 0 |
| Celecoxib | 77.99 | 381.372 | 3.61 | 1 | 1 | 0 | 3 | 0 | 0 |
| Diclofenac | 49.33 | 296.152 | 4.57 | 0 | 1 | 0 | 1 | 2 | 0 |
| Flurbiprofen | 37.30 | 244.265 | 4.05 | 0 | 0 | 0 | 0 | 2 | 0 |
| Indomethacin | 68.54 | 357.793 | 3.99 | 0 | 0 | 0 | 1 | 4 | 0 |
| Olaparib | 86.37 | 434.469 | 2.52 | 0 | 1 | 0 | 4 | 3 | 0 |