TABLE 5.

The calculated scores based on physicochemical properties and the partition coefficients of brain

Compound	CNS MPO Scorea	clog D/sqrt(MW)	Kp,brain in Publication	Kp,brain in Wild-Type	Kp,uu,brain in Wild-Type	Kp,brain in TKO	Kp,uu,brain in TKO	DA
AEE788	3.3	0.166	NA	0.066	0.029	1.86	0.80	28
Afatinib	3.6	0.106	0.35b	0.268	0.048	2.41	0.43	9
AZD3759	3.7	0.180	0.89c	1.70	2.96	2.65	4.61	2
Dacomitinib	2.8	0.163	NA	0.612	0.493	9.77	7.88	16
Erlotinib	4.9	0.161	0.02d/0.14e	0.060	0.130	0.20	0.44	3
Gefitinib	4.0	0.172	0.21f/0.3g	0.358	0.103	2.20	0.63	6
Osimertinib	2.8	0.135	1.78h	0.988	0.289	15.7	4.61	16
Vandetanib	3.3	0.129	0.21i	0.635	0.138	12.2	2.65	19

NA, not available.

^aMPO, multiparameter optimization score calculated by using the method from Wager et al. (2016).

^bReported from van Hoppe et al. (2017).

^cReported from Xiong et al. (2017).

^dIn rat. Reported from Agarwal et al. (2013).

^eIn mouse. Reported from de Vries et al. (2012).

^fIn nude mice. Reported from Ballard et al. (2016).

^gIn FVB mice. Reported from Agarwal et al. (2010).

^hIn nude mice. Reported from Ballard et al. (2016).

ⁱIn FVB mice. Reported from Minocha et al. (2012).