. 2014 Oct 30;6(2):1018–1026. doi: 10.1039/c4sc01979b

Table 1. Values for Lipinski's rules and others for PyED .

Calculation ^a	PyED	Lipinski rule parameters and others
MW	312.37	450
c log P	1.01	5.0
HBA	4	10
HBD	0	5
PSA	50.5	90 Å²
log BB	–0.464	0.3 (readily crosses the BBB)
log BB	–0.464	–1.0 (poorly distributed in the brain)
–log P _e ^b	4.9 ± 0.1
CNS± prediction ^c	CNS+	–log P _e 5.4 (CNS+)
CNS± prediction ^c	CNS+	–log P _e 5.7 (CNS–)

^aMW, molecular weight; c log P, calculated logarithm of the octanol–water partition coefficient; HBA, hydrogen-bond acceptor atoms; HBD, hydrogen-bond donor atoms; PSA, polar surface area; log BB = –0.0148 × PSA + 0.152 × c log P 0.130.

^bThe values of –log P _e were measured by the parallel artificial membrane permeability assay (PAMPA).

^cCNS+ compounds have the ability to permeate the BBB and target the CNS, while CNS– compounds have poor permeability through the BBB and therefore, their bioavailability into the CNS is considered minimal.