Next, the dataset was narrowed down to data for small molecules (MW ≤ 800 Da). For the computational methods (PerMM and COSMOperm), interactions where the molecules were in a neutral state were included, since only neutral form is usually eligible to penetrate the lipid membrane . In the case of experimental methods (CACO-2, MDCK, PAMPA, BLM/liposomes), only interactions for which the pH was between 7.1 and 7.5 were included. Also, molecules with unknown pH were included. Only data pertaining to a temperature of (20-25 °C) were included. 25 °C is the default temperature value in MolMeDB. In the case of the data from ChEMBL, the value of temperature is unknown, and for this reason, the approx. temperature of 25 °C is given in these cases. The resulting dataset contained data on 5483 interactions for 4218 unique molecules (by SMILES).