Figure 4: The BOILED-Egg
17 allows for intuitive evaluation of passive gastrointestinal absorption (HIA) and brain penetration (BBB) in function of the position of the molecules in the WLOGP- versus -TPSA referential. The white region is for high probability of passive absorption by the gastrointestinal tract, and the yellow region (yolk) is for high probability of brain penetration. Yolk and white areas are not mutually exclusive. In addition the points are coloured in blue if predicted as actively effluxed by P-gp (PGP+) and in red if predicted as non-substrate of P-gp (PGP−). For an interactive analysis, the user can leave the mouse over a dot to show the structure of the molecule and click on the dot to scroll to the corresponding output panel. In this example, Lapatinib is predicted as not absorbed and not brain penetrant (outside the Egg), Omeprazol is predicted well-absorbed but not accessing the brain (in the white) and PGP+ (blue dot), Sunitinib is predicted as passively crossing the BBB (in the yolk), but pumped-out from the brain (blue dot), and Palonosetron is predicted as brain-penetrant (in the yolk) and not subject to active efflux (red dot). One molecule is predicted not absorbed and not BBB permeant because outside of the range of the plot (streptomycin with a TPSA of 331.43 Å 2 and a WLOGP of −7.74).
