TABLE 3

Results of ROC analysis for defining cutoff values of physicochemical properties, to predict compounds with negligible (<10%) or significant (≥10%) rat BE

PropertiesAll Compounds (n = 286)All Compounds with Molecular Mass ≥ 400 (n = 174)All Acids (n = 116)
ROC Curve AUCCutoffaROC Curve AUCCutoffaROC Curve AUCCutoffa
Molecular mass, Da0.724000.81400
cLogD7.40.672.90.792.00.681.9
Permeability, 10−6 cm/s0.782.80.732.50.812.6
PSA, Å20.77850.73930.8588
%Relative PSA0.64190.76200.6220
  • a When ROC curve did not yield a point with both sensitivity and specificity above 0.8, the cutoff was assigned to the value that showed sensitivity of 0.8.