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. 2019 Sep 19;9(51):29619–29627. doi: 10.1039/c9ra05763c

Predicted blood–brain barrier permeation and human intestinal absorption obtained using the PreADME application.

System MW log P log D pKa pTSA (Å2) mPO log(BBB) HIA (%)
1 344.44 2.25 2.11 7.33 60.35 5.44 −1.38 94.72
1_1 332.42 2.91 2.80 7.08 61.21 5.43 −0.24 90.74
1_2 315.38 2.12 1.98 7.86 77.00 5.50 −0.40 89.30
1_3 344.43 3.02 2.92 7.07 51.21 5.36 −1.24 97.15
1_4 329.36 2.17 2.10 7.07 87.25 5.78 −1.13 95.94
3_1 372.47 1.33 0.96 8.79 85.26 5.02 −1.44 94.27
3_3 357.46 0.43 0.56 8.49 99.48 4.44 −1.17 84.95
CNS drugs <450 <5 1–4 <10 <90 >4 −2 to 1