Table 2.
In silico prediction of several physicochemical descriptors obtained from TDF and FTC chemical structure using Chemaxon® software.
| Drug | MW (g·mol−1) | PSA (Å2) | VWSA (Å2) | logP | S (mg·mL−1) | pKa | H Donors | H Acceptors |
|---|---|---|---|---|---|---|---|---|
| TDF | 635.52 | 185.44 | 753.35 | 2.65 | 1.24 | 3.75 | 1 | 10 |
| FTC | 247.24 | 88.15 | 279.83 | -0.90 | 7.67 | 1.75 | 2 | 5 |
Abbreviations: logP—log10 of the octanol/water partition coefficient; S—intrinsic aqueous solubility; MW—molecular weight; pKa—negative log10 of the ionization constant; PSA—polar surface area; VWSA—Van der Waals surface area.