695,134 natural compounds have been downloaded from the COCONUT database (September 2024 version) and a relatively permissive drug-likeness filter has been applied. Using RDKit APIs, I calculated the following molecular properties, enforcing the specified ranges: and the number of heavy atoms . This filtering process resulted in a dataset of 321,420 drug-like compounds. Our objective is to identify approximately 10%, i.e. about 30,000 safest and least toxic natural products, which will form the basis of a new version of the QMbased conformational database for advanced docking purposes using the QFD method. To achieve this, we calculated toxicity predictions for all compounds using the recently developed ADMET-AI program , which has demonstrated high accuracy. We ranked the compounds by generating an overall toxicity score, summing 11 key toxicity measures and applying exponential weights based on their relative importance.