



The method used to predict both Log k_{w}^{IAM.MG} and Log k_{w}^{IAM.DD2} is based on these equations: Log k_{w}^{IAM.MG }=
0.1405 (± 0.1282) + 0.4401 (± 0.0297) miLogP + 0.0536 (± 0.0057) n = 204 r^{2} = 0.81 q^{2} = 0.80 SE = 0.438 F_{4,199} = 213.92 P < 1.0 10^{8} PC = 39.403
Log k_{w}^{IAM.DD2} =
2.3989 (± 0.2812) + 0.4936 (± 0.0379) miLogP + 0.4354 (± 0.0470) n = 160 r^{2} = 0.85 q^{2} = 0.84 SE = 0.459 F_{4,155} = 212.94 P < 1.0 10^{8} PC = 33.974 where: miLogP is the log P predicted by the method developed by Molinspiration Chemoinformatics, Hravy_Atoms is the number of heavy atoms, HLB_{PSA} is the hydrophiliclipophilic balance calculated with the PSA method (see below), HLB_{M} is the mean of the hydrophiliclipophilic balance values predicted with three different methods (Griffin, Davies and PSA), Rotable_bonds is the number of rotatable dhiedral angles and Volume_diameter is the diameter length of a hypothetical sphere with the same volume of the molecule. HLB_{PSA} is defined by the following expression: HLB_{PSA} = 20 * PSA / Surface where PSA is the polar surface area and Surface is the total surface. The complete discussion of the method is available in Eur J Pharm Sci. 2016 Dec 2. pii: S09280987(16)30519X (doi: 10.1016/j.ejps.2016.11.026). These equations were implemented in this Web service that can predict Log k_{w} values following these steps:




Return to the Log k_{w}^{IAM.MG/DD2} service 