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Table 1 Lipinski profile and BBB models prediction of the seven compounds

From: KIF11 inhibition for glioblastoma treatment: reason to hope or a struggle with the brain?

Compound number MW RBT HBAcc HBDon PSA AlogP Cerius2 prediction VolSurf prediction
1 583 10 5 1 56 5.6 High penetrant (1) Medium/Undefined
2 355 5 3 3 53 2.9 Medium penetrant (2) Low permeant
3 292 5 4 3 73 1.7 Low penetrant (3) High permeant
4 255 2 2 1 26 4.4 Very penetrant (0) High permeant
5 255 2 2 1 26 4.4 Very penetrant (0) High permeant
6 294 4 3 0 41 2.9 High penetrant (1) High permeant
  1. Lipinski profile of the seven studied compounds and their predictions onto the BBB models of Cerius2 and Volsurf, based on their physico-chemical descriptors. Legend: MW = Molecular Weight; HBA = Hydrogen Bond Acceptors; HBD = Hydrogen Bond Donor; PSA = Polar Surface Area; AlogP = Negative logarithm of the octanol/water partition of the molecule.