This document is posted to help you gain knowledge. Please leave a comment to let me know what you think about it! Share it to your friends and learn new things together.
Nine drugs were selected to illustrate the two new features in pCEL-X <http://www.in-ADME.com/pCEL_X.html>. Bold numbers in the Table below are available experimental values used as input to predict Brain Penetration Classification (BPC). Italic values of intrinsic PAMPA permeability coefficients were calculated by pCEL-X. Italic pKa and log POCT values are the average of ADME Boxes (v4.9) and Marvin predictions. The brain unbound-drug fractions are represented by fu,br (brain homogenate method).
NEW FEATURES SAMPLE CALCULATIONS
Drugs with BPC I/Ib/II show poor brain exposure; classes III- & IV show good brain exposure.