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. Author manuscript; available in PMC: 2014 May 1.
Published in final edited form as: ChemMedChem. 2013 Mar 18;8(5):847–857. doi: 10.1002/cmdc.201300007

Table 5.

Correlation of selected calculated properties with experimentally determined PK parameters, expressed as correlation coefficients (r2 values).

MW clogP[a] TPSA[a]
brain AUC 0.54 0.13 0.60
plasma AUC 0.43 0.10 0.27
total AUC 0.70 0.10 0.60
brain/plasma AUC ratio 0.21 0.00 0.32
[a]

calculated in Vortex using “XlogP” and “TPSA_NOPS” predictors.