DeepBBBP: High Accuracy Blood-brain-barrier Permeability Prediction with a Mixed Deep Learning Model.

Blood-brain-barrier permeability (BBBP) is an important property that is used to establish the drug-likeness of a molecule, as it establishes whether the molecule can cross the BBB when desired. It also eliminates those molecules which are not supposed to cross the barrier, as doing so would lead to toxicity. BBBP can be measured in vivo, in vitro or in silico.

Crystal structure of 4-{(E)-[2-(pyridin-4-ylcarbon-yl)hydrazin-1-yl-idene]meth-yl}phenyl acetate monohydrate.

The asymmetric unit of the title compound, C15H13N3O3·H2O, comprises a 4-{(E)-[2-(pyridin-4-ylcarbon-yl)hydrazinyl-idene]meth-yl}phenyl acetate mol-ecule and a solvent water mol-ecule linked by O-H⋯O and O-H⋯N hydrogen bonds from the water mol-ecule and a C-H⋯O contact from the organic mol-ecule. The compound adopts an E conformation with respect to the azomethine bond and the dihedral angle between the pyridine and benzene rings is 21.90 (7)°.

N'-[(E)-Furan-2-ylmethyl-idene]-4-hydroxy-benzohydrazide.

The title compound, C12H10N2O3, exists in the E conformation. The five-membered ring and the phenyl rings form dihedral angles of 36.73 (10) and 12.

4-{(E)-[2-(Pyridin-3-ylcarbon-yl)hydrazinyl-idene]meth-yl}phenyl acetate.

The title compound, C15H13N3O3, exists in the E conformation with respect to the azo-methane C=N double bond. The pyridyl and phenyl rings form dihedral angles of 35.67 (8) and 36.