Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge

By Tiejun Cheng, Yuan Zhao, Xun Li, F. Lin, Yong Xu, Xing-long Zhang, Yan Li, Renxiao Wang, Luhua Lai. Journal of Chemical Information and Modeling, 2007

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Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds (2009, methodology): “Recently, a new version of this algorithm was published.(51) XLOGP3 adopts an optimized classification scheme of 87 atom/group types as well as two correction factors accounting for internal Hbonds and amino acids.”
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules (2017, positive): “The pink area represents the optimal range for each properties (lipophilicity: XLOGP3 between − 0.7 and + 5.0, size: MW between 150 and 500 g/mol, polarity: TPSA between 20 and 130 Å 2 , solubility: log S not higher than 6, saturation: fraction of carbons in the sp 3 hybridization not less than 0.25”
PubChemRDF: towards the semantic annotation of PubChem compound and substance databases (2015, background): “D coordinates [4], physical properties (e.g., molecular weight, XLogP3 [5]), and descriptors (e.g., InChI [6], SMILES [7, 8], IUPAC names [9]), as-is possible.”