Table 4 If-Then regression rules with coverage ≥ 10 extracted from the regression tree built by M5P when using as input descriptors both the predicted log K _t:p for 12 tissues and a large set of molecular descriptors

1

log K_skin:plasma ≤ 0.044 and SlogP_VSA7 ≤ 88.002

0.57

80

2

log K_skin:plasma ≤ 0.044 and SlogP_VSA7 > 88.002 and ASA– ≤ 181.026

0.37

30

3

log K_skin:plasma ≤ 0.044 and SlogP_VSA7 > 88.002 and ASA– > 181.026

0.27

60

4

log K_skin:plasma > 0.044 and a_ICM < = 1.553 and fiA < = 0.017 and PEOE_VSA+0 < = 108.431 and PEOE_RPC– < = 0.187

1.66

13

5

log K_skin:plasma > 0.044 and a_ICM < = 1.553 and fiA < = 0.017 and PEOE_VSA+0 < = 108.431 and PEOE_RPC– > 0.187

1.96

26

6

log K_skin:plasma > 0.044 and a_ICM < = 1.553 and fiA < = 0.017 and PEOE_VSA+0 > 108.431 and SlogP_VSA4 < = 16.939

3.14

20

7

log K_skin:plasma > 0.044 and a_ICM < = 1.553 and fiA < = 0.017 and PEOE_VSA+0 > 108.431 and SlogP_VSA4 > 16.939

2.15

19

8

log K_skin:plasma > 0.044 and a_ICM > 1.553

1.10

100