Table 2.
Pharmacokinetic values of compounds obtained by virtual screening that showed biological activity for the purpose of the research.
| Compounds resulting from virtual screening based on imatinib | Entry | Compounds | #Stars | SNC | %AOH | #Metab | Volume | QPPCaco | QPlogCS | HFOAS | HFIAS |
| Reference | Imatinib | 3 | 1 | 91.058 | 8 | 493.610 | 75.791 | −0.391 | 338.382 | 95.970 | |
| LMQC01 | BindingDB1944 | 0 | −2 | 83.755 | 4 | 456.562 | 188.827 | −1.755 | 356.054 | 181.360 | |
| LMQC02 | Omega39040 | 0 | 0 | 82.665 | 2 | 461.451 | 75.894 | −0.561 | 421.652 | 125.478 | |
| LMQC03 | ZINC29051126 | 0 | 0 | 100.000 | 3 | 489.250 | 125.654 | −0.465 | 365.621 | 102.632 | |
| LMQC04 | Omega9146 | 0 | 0 | 100.000 | 4 | 459.909 | 181.654 | −0.671 | 345.025 | 111.375 | |
| LMQC05 | BindingDB50001859 | 0 | 0 | 87.507 | 5 | 385.508 | 246.411 | −0.466 | 477.384 | 105.572 | |
| LMQC06 | BindingDB31046 | 0 | 0 | 100.000 | 5 | 281.357 | 1582.196 | −0.493 | 233.195 | 84.007 | |
| LMQC07 | BindingDB50335522 | 0 | −1 | 86.157 | 7 | 406.536 | 56.082 | −1.202 | 497.059 | 158.911 | |
| LMQC08 | Omega48308 | 0 | 0 | 82.759 | 5 | 372.423 | 349.361 | −0.291 | 441.534 | 89.584 | |
| LMQC09 | Omega45294 | 0 | 0 | 83.631 | 2 | 367.468 | 201.737 | −0.262 | 270.567 | 114.733 |
These descriptors must present values in a certain range to verify their potential for later development as a drug. The number of calculated properties that fall outside the required range for 95% of known drugs (#Stars) must be in the recommended range of 0 to 5. Activity in the central nervous system (CNS) follows the scale of −2 (inactive) to +2 (active). The hydrophobic component of the solvent accessible surface area (HFOAS) should remain in the recommended range of 0.0 to 750.0 Å2. The hydrophilic component of the solvent accessible surface area (HFIAS) has a recommended range of 7.0 to 330.0 Å2. The total volume of the molecule should remain in the range 500 to 2000 Å3. Number of hydrogen donors is in the range 0 to 6. The number of hydrogen bonds accepted by the molecule should remain in the range 2–20. The permeability of the Caco-2 cell membrane, in nm/s, should be in the range <5 low, >500 high. The logarithm of the predisposed partition coefficient of the blood-brain barrier should remain in the range −3.0 to 1.0. The number of probable metabolic reactions should be at most 8 and the percentage of human oral absorption above 80% is considered high, and values below 25% indicate low absorption [15].