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. 2015 Dec 8;7(2):1600–1608. doi: 10.1039/c5sc03932k

Table 4. Model equations and R2 values for quadratic fits of compound grouping shown in Fig. 7 modelling for log(1/EC50).

Sub group Equation fit R 2
OBn.NH.alkyl Y = –4.783 + 2.737 × ALOGPs – 0.2656 × ALOGPs2 0.84
OBn.NH–Ph.alkyl Y = –0.2663 + 0.7575 × ALOGPs – 0.06513 × ALOGPs2 0.999
OMe.NH.alkyl Y = –0.8097 + 1.509 × ALOGPs – 0.1707 × ALOGPs2 0.97
OMe.NH–Ph.alkyl Y = 0.1699 + 1.088 × ALOGPs – 0.1456 × ALOGPs2 0.999
OMe.NH–Ph.halogen Y = –6.332 + 4.936 × ALOGPs – 0.7501 × ALOGPs2 0.48
OMe.NH–Ph.O–R′ Y = –13.52 + 9.364 × ALOGPs – 1.42 × ALOGPs2 0.98