Table 5. ADME properties of the selected compounds/drugs.
Compound or Drug PubChem ID | MiLogP | TPSA (Å2) | MW (g/mol) | nON | nOHNH | NoV | nRotB | MV (A3) |
Clindamycin hydrochloride | 2.06 | 102.25 | 424.99 | 7 | 4 | 0 | 7 | 384.72 |
Mecamylamine | 2.96 | 12.03 | 167.30 | 1 | 1 | 0 | 1 | 186.67 |
Chloroquine | 5.00 | 28.16 | 319.88 | 3 | 1 | 1 | 8 | 313.12 |
Azaperone | 2.88 | 36.44 | 327.40 | 4 | 0 | 0 | 6 | 307.55 |
Atropine | 1.77 | 49.77 | 289.38 | 4 | 1 | 0 | 5 | 279.01 |
Niflumic acid | 3.42 | 62.22 | 282.22 | 4 | 2 | 0 | 4 | 222.00 |
Sulfuretin | 1.76 | 90.89 | 270.24 | 5 | 3 | 0 | 1 | 224.05 |
Homobutein | 2.59 | 86.99 | 286.28 | 5 | 3 | 0 | 4 | 251.45 |
Arbutin | -0.81 | 119.61 | 272.25 | 7 | 5 | 0 | 3 | 232.20 |
Rhapontin | 1.02 | 149.07 | 420.41 | 9 | 6 | 1 | 6 | 364.59 |
Pyrimethamine | 2.84 | 77.83 | 248.72 | 4 | 4 | 0 | 2 | 216.62 |
Sulfadiazine | -0.04 | 97.98 | 250.28 | 6 | 3 | 0 | 3 | 202.26 |
miLogP - partition coefficient; TPSA - total polar surface area; MW - molecular weight; nON - number of hydrogen bond acceptors; nOHNH - number of hydrogen bond donors; noV - number of violations; nrotb - number of rotatable bonds; MV - molecular volume.