I have a problem with the correct output of the ghose-filter function in JChem for Excel (Version: 220.127.116.117):
For one of my substances (see attachment) the ghose-filter says "false" and calculate logP (1.96), MW (204.29), #atoms (26), molar refractivity (63.91) at the same time. Unless I'm very much mistaken it should be in fact a drug-like molekule with these values.
Have you any idea?
We investigated this issue and it is reproducible with our latest build as well.
The reason is that by default heavy atom count is implemented in our Ghose calculation, which gives 14 in this case, and as a result your molecule fails in the filter.
We will fix this in the near future and use the total atom count in the Ghose filter calculation and let you know when the new version can be downloaded from our webpage.
Hope this helps, but let me know if you have further comments.
Hi Anna, thank you very much!
The ghose-filter in the new version works correct!