BRAIN EXPOSURE TO DRUGS                <http://www.in-ADME.com/pCEL_X.html>                     in-ADME Research          ...
NEW FEATURES SAMPLE CALCULATIONS   Nine drugs were selected to illustrate the two new features in pCEL-X   <http://www.in-...
AMPRENAVIRpage 3                in-ADME   Research   Copyright © 2012 
AMPRENAVIRpage 4                in-ADME   Research   Copyright © 2012 
ATENOLOLpage 5              in-ADME   Research   Copyright © 2012 
ATENOLOL         Lit: Peff 0.2 ± 0.1page 6                         in-ADME   Research   Copyright © 2012 
INDINAVIRpage 7               in-ADME   Research   Copyright © 2012 
INDINAVIRpage 8               in-ADME   Research   Copyright © 2012 
IVERMECTINpage 9                in-ADME   Research   Copyright © 2012 
IVERMECTINpage 10                in-ADME   Research   Copyright © 2012 
METOPROLOLpage 11                in-ADME   Research   Copyright © 2012 
METOPROLOLpage 12          Lit: Peff 1.2 ± 0.3   in-ADME   Research   Copyright © 2012 
MORPHINE-          6-GLUCURONIDEpage 13                   in-ADME   Research   Copyright © 2012 
MORPHINE-6-GLUCURONIDEpage 14                            in-ADME   Research   Copyright © 2012 
NAPROXENpage 15              in-ADME   Research   Copyright © 2012 
NAPROXENpage 16          Lit: Peff 9.0 ± 1.0   in-ADME   Research   Copyright © 2012 
OXYCODONEpage 17               in-ADME   Research   Copyright © 2012 
OXYCODONEpage 18               in-ADME   Research   Copyright © 2012 
SAQUINAVIRpage 19                in-ADME   Research   Copyright © 2012 
SAQUINAVIRpage 20                in-ADME   Research   Copyright © 2012 
REFINEMENT OF MODEL          USING Caco-2 Papp vs. pH DATAATENOLOL pH 4.5-8.0 DATA (Neuhoff et al. 2003)page 21           ...
page 22   in-ADME   Research   Copyright © 2012 
page 23   in-ADME   Research   Copyright © 2012 
page 24   in-ADME   Research   Copyright © 2012 
in-ADME Research             pCEL-X Rev 4.0 more info at <http://www.in-ADME.com/pCEL_X.html>         Simulation and Refin...
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in-ADME Research Unbound-drug Brain Exposure

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in-ADME Research Unbound-drug Brain Exposure

  1. 1. BRAIN EXPOSURE TO DRUGS <http://www.in-ADME.com/pCEL_X.html> in-ADME Research pCEL-X Rev 4.0(a) BRAIN PENETRATION CLASSIFICATION (BPC) PS, fu,br , Vu,br , Kp,uu,cell, t1/2, BPC (Kalvass-Maurer-Pollack)(b) SNAPSHOT PREVIEW OF PASSIVE PERMEABILITY (37oC) Caco-2 at pH 5.0, 6.5, and 7.4 Human Intestinal Permeability (based on Lennernäs-Amidon Peff data) Presentation Copyrighted (C) 2012. in-ADME Research. All rights reserved.page 1 in-ADME Research Copyright © 2012 
  2. 2. NEW FEATURES SAMPLE CALCULATIONS 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). Drugs with BPC I/Ib/II show poor brain exposure; classes III- & IV show good brain exposure.page 2 in-ADME Research Copyright © 2012 
  3. 3. AMPRENAVIRpage 3 in-ADME Research Copyright © 2012 
  4. 4. AMPRENAVIRpage 4 in-ADME Research Copyright © 2012 
  5. 5. ATENOLOLpage 5 in-ADME Research Copyright © 2012 
  6. 6. ATENOLOL Lit: Peff 0.2 ± 0.1page 6 in-ADME Research Copyright © 2012 
  7. 7. INDINAVIRpage 7 in-ADME Research Copyright © 2012 
  8. 8. INDINAVIRpage 8 in-ADME Research Copyright © 2012 
  9. 9. IVERMECTINpage 9 in-ADME Research Copyright © 2012 
  10. 10. IVERMECTINpage 10 in-ADME Research Copyright © 2012 
  11. 11. METOPROLOLpage 11 in-ADME Research Copyright © 2012 
  12. 12. METOPROLOLpage 12 Lit: Peff 1.2 ± 0.3 in-ADME Research Copyright © 2012 
  13. 13. MORPHINE- 6-GLUCURONIDEpage 13 in-ADME Research Copyright © 2012 
  14. 14. MORPHINE-6-GLUCURONIDEpage 14 in-ADME Research Copyright © 2012 
  15. 15. NAPROXENpage 15 in-ADME Research Copyright © 2012 
  16. 16. NAPROXENpage 16 Lit: Peff 9.0 ± 1.0 in-ADME Research Copyright © 2012 
  17. 17. OXYCODONEpage 17 in-ADME Research Copyright © 2012 
  18. 18. OXYCODONEpage 18 in-ADME Research Copyright © 2012 
  19. 19. SAQUINAVIRpage 19 in-ADME Research Copyright © 2012 
  20. 20. SAQUINAVIRpage 20 in-ADME Research Copyright © 2012 
  21. 21. REFINEMENT OF MODEL USING Caco-2 Papp vs. pH DATAATENOLOL pH 4.5-8.0 DATA (Neuhoff et al. 2003)page 21 in-ADME Research Copyright © 2012 
  22. 22. page 22 in-ADME Research Copyright © 2012 
  23. 23. page 23 in-ADME Research Copyright © 2012 
  24. 24. page 24 in-ADME Research Copyright © 2012 
  25. 25. in-ADME Research pCEL-X Rev 4.0 more info at <http://www.in-ADME.com/pCEL_X.html> Simulation and Refinement of BBB, Caco-2, & PAMPA pH-Dependent Permeability DataPrediction of Brain Penetration Classification in-ADME Research Copyright © 2012 

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