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 |