Table 1.

Characteristics of the eight molecular subsets prepared to derive and validate 3D-QSAR model for LogBB prediction.

Molecular Subset	MW Range	LogBB Range	No. of Training-Set Molecules	No. of Test-Set Molecules
Subset 1	200–250	−2.09–1.40	57	14
Subset 2	251–275	−1.57–1.64	39	9
Subset 3	276–301	−1.42–1.30	40	10
Subset 4	302–323	−1.70–1.60	40	10
Subset 5	324–360	−1.48–1.44	40	10
Subset 6	361–398	−2.69–1.33	40	10
Subset 7	399–453	−1.30–1.51	40	9
Subset 8	454–600	−2.15–1.10	32	6