Calculation of logP (octanol/water) for Pt(II)-complexes with ALOGPS 2.1
Use novel model to predict both logP and water solubility at OCHEM
Provide molecule as
Provide molecule(s) as SDF/MOL2/SMILES file (<1MB!):
This program calculates logP values and indicates accuracy of prediction for Pt(II) complexes only. When submitting SMILES, please, check that all hydrogens are explicitly specified for all atoms connected with Pt, e.g.
logPcalc=-1.86 (correct)
SMILES:
C[NH2][Pt]([NH2]C)(Cl)Cl
logPcalc=-1.92 (incorrect)
SMILES:
CN[Pt](NC)(Cl)Cl
Notice, that in the second example the hydrogens are not correctly assigned to the nitrogen atoms.
The program and comparison with several methods is described in
Tetko, I.V.; Jaroszewicz, I.; Platts, J.; Kuduk-Jaworska, J. Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods, J. Inorg. Biochem. 2008, 102(7), 1424-1437.
Please, use this reference to report any results calculated at this page.
