A simple model for the prediction of blood-brain partitioning

We derived a simple model for the prediction of blood-brain barrier penetra tion using three descriptors. The model contains the calculated octanol-wat er partition coefficient, the number of hydrogen-bond accepters in an aqueo us medium and the polar surface area. It was validated using an extensive d ataset, comprising 100 diverse drug molecules. The descriptors are easily c alculated and the model is suitable for the rapid prediction of the blood-b rain barrier partitioning of drugs. (C) 2000 Elsevier Science B.V. All righ ts reserved.