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. 2021 Sep 15;6(38):24432–24443. doi: 10.1021/acsomega.1c02805

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
a

Properties calculated using QikProp (Schrödinger, LLC, New York, NY, 2020).