!( Caco$2_log$Papp$_PLS Caco-2_log(Papp)_PLS Model of log(Papp) through Caco-2 monolayer (A to B) Built using the PLS method with datasets provided in Nordqvist et al. QSAR & Combin. Sci. 23(5), pp. 303-310 (2004) logP Vx HBD-prof [$([N;!H0][C,S]=[O,S]),$([n;H1;+0]),$([O,S;H1][!#1;!$(*=[O,N,P,S])])] OverallCharge HBA-prof [$([O,S;H1][!#1;!$(*=[O,N,P,S])]),$(N#C),$([O;H0]-[!#1]),$([S;H0&X2]),$([O,S]=[C,S,N,P;!$([C,S,N,P]-[O;H1])]),$([o,s]),$([n;H0&r5]),$([O,S]=a)] Flex AromaticRings NegativeCharge ERTLNotPSA PositiveCharge x>h ?r'?\>?R5#;=wuCia4@; ~ZR>S(Ne犽GZ;򡽟uǦLI> ?w+@ M A4\E@@2ZF@bȂhd@?q*?uԲ?V5z?7$1?L<|?8+7l@ S{?cj?]tE] @E=?{1? qV~B?V~B*S@wL ?Ju?v?6? v)ֿr(k?lꦄ?ؗ ?ٵljEdؼ`Cx=S?5"i R?pd?T}.mDlZ6BXLa6?Tb|<=k,z>ӥIi~:hտ~ϕǿ{O? ԯE?txh-?O}@HWƼ8:I?X{yQP8^?pر\i'r?kQ:s}~8(?^wA?QՆ?3Ey⿡NENK,*TIc6*r߿:cN=?)HE?ญ¿ `j?78ƻO92n0?la0[b{?ZX8dsJ͈#K?%^[