Figure 2.

(A–D). Comparative analysis of the physicochemical properties of DAPT, semagacestat, LY-411,575, and avagacestat structures. (A) 2D structures. (B) A radar diagram shows the overlap with the Lipinski rules: FLEX flexibility, INSAT relative share of sp³ carbon atoms, INSOLU LogP values, POLAR polar surface area, SIZE molecular mass, and LIPO hydrophobic surface area. The pink area represents the optimal values; the superimposed lines represent the values specific to each compound. (C) The electron densities are mapped on the molecular surfaces and colored to highlight the surface properties: green, hydrophobic; blue, H-bond donor; red, H-bond acceptor; yellow, polar. (D) The overlap between 3D molecular structures and DAPT as the reference molecule.