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Table 2 Score and ranking for the predicted products of Phase I biotransformation of BPA

From: PROXIMAL: a method for Prediction of Xenobiotic Metabolism

Metabolites CYPs Score Rank Reference
BPAI 1 1A1ˣ, 1A2, 1B1ˣ, 3A4 0.0395 1 [51, 52]
BPAI 2 1A2, 2D6, 2E1 0.0361 2 [53]*
BPAI 3 2E1 0.0317 3 [51]*
  1. The first column shows the predicted compounds resulting from Phase I biotransformation. The notation is same as in Fig. 4. The second column indicates the CYP families responsible for the biotransformations. The superscript ˣ is added to enzymes for which activity/abundance data in human liver samples were unavailable, and the enzymes were thus not included in the score calculation. The 3rd and 4th columns show the calculated scores and rank. The last column lists the references reporting the predicted compound. The superscript * indicates that the predicted compound is similar to but not exactly the same as the reported structure