On the [Round 3 Page](https://www.synapse.org/Synapse:syn65660836/wiki/632260), it is noted that "Your 50 selected compounds should have a molecular weight MW < 500 Da and** aLogP < 4.0.** Compounds not meeting these criteria will not be tested experimentally."
Two question about this:
1. Is the cutoff really 4? This is stricter than Lipinski (cutoff of 5). In fact, of the known actives, 52/177 have ALogP>4 and 1/177 has ALogP >5.
2. What is the reference aLogP algorithm? RDKit's [MolLogP](https://sourceforge.net/p/rdkit/mailman/message/25283024/) is said to be an implementation of AlogP but the numbers for different software can differ a bit.
Thank you.
Created by Wim Dehaen wim Thanks for the info. Makes sense Please us RDKit's cLogP. Computationally predicted compounds tend to be weak and need to be tested at high concentration where risk of insolubility is high. This is why we need to set a stringent cut-off. Compounds that have a solubilty predicted with Simulations-Plus > 100 µM are also acceptable. Answering my second question: I saw here in the code the reference algorithm indeed is rdkit's MolLogP. [See here.](https://github.com/StructuralGenomicsConsortium/Target2035_Aircheck_Utils/blob/c3472a4c6185e5dc74a6da9d28d4f80aeb4ebfcf/FingerPrintExtraction/ExtractingFingerprints.py#L12)