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. 2020 Jul 11;25(14):3171. doi: 10.3390/molecules25143171

Table A2.

Predicted Physicochemical and ADMET Profiles of Compounds Selected by Virtual Screening.

Compound MW LogPow pS LogBB HIA hERG pKi hERG pIC50
A1 414.42 1.98 4.35 0.53 100.0 4.26 4.00
A2 436.48 2.57 4.72 −0.60 100.0 5.04 5.03
A3 416.43 3.33 4.94 −0.46 90.8 5.65 4.50
A4 394.44 2.76 4.23 −1.23 100.0 5.49 5.63
A5 401.43 3.10 4.05 1.52 93.0 4.86 4.65
A6 305.30 2.38 3.71 0.20 87.5 4.04 4.66
A7 429.39 2.23 4.42 −1.10 97.6 5.05 5.92

Note: MW—molecular weight, LogPow—octanol-water partition coefficient, pS—aqueous solubility [−log(M)], LogBB—blood-brain barrier permeability, HIA—human intestinal absorption [%], hERG pKi—hERG potassium channel affinity [−log(M)], hERG pIC50—hERG potassium channel inhibitory activity [−log(M)].