Table 3. Comparing Physiochemical Properties of Original and Phenyl-Piperazine Compoundsa.
property | average original | range original | average analogues | range analogues |
---|---|---|---|---|
molecular weight (g/mol) | 323.89 | 244.24–461.53 | 334.28 | 276.33–392.36 |
hydrogen-bond donors | 1.81 | 0–4 | 1.59 | 1–3 |
hydrogen-bond acceptors | 6.34 | 3–10 | 8.09 | 6–11 |
QlogPo/Pw | 1.74 | –0.303–3.898 | 1.11 | –0.63–3.52 |
QPPCaco (not cell-permeable <25, very permeable >250) | 83.64 | 2.18–619.02 | 239.13 | 4.20–1430.78 |
SASA | 580.44 | 464.52–721.04 | 601.90 | 549.92–672.68 |
PSA | 109.40 | 74.39–164.79 | 113.02 | 67.52–153.26 |
Properties calculated using QikProp (Schrödinger, LLC, New York, NY, 2020).