ACD/LogP DB calculates the octanol-water partition coefficient (P) for a wide range of neutral chemical compounds. It also provides calculation of Lipinski's Rule-of-5 parameters; polar surface area, freely rotatable bonds, and other related molecular properties.
The logP calculation is based on an algorithm that uses experimental logP data from an internal training set of over 25,000 compounds. The internal reference database provided contains over 18,400 compounds and can be used to search for experimental logP data collected from a variety of reliable sources. The database covers a diverse range of chemical classes, and provides references to the original research.
Prediction accuracy can be further improved for novel or rare chemical classes through algorithm training with in-house experimental data.
ACD/LogP Batch—predict logP values for thousands of compounds at one time with minimal operator intervention.
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