1D molecular descriptors were generated based on molecular formulas and 2D molecular descriptors were generated based on the atom connection table. Using information encoded in canonical SMILES (simplified molecular input line entry system), the PaDEL software offered 1444 1D and 2D descriptors. However, not all the descriptors were used for modeling, such as the descriptors which were not computable for all the compounds. The remaining 665 parameters were used for model definition (including aromatic atom count, aromatic bond count, atom count, bond count, estate atom type, extended topochemical atom indices, ring count, topology, topological charge, topological distance matrices, topological polar surface area, XLogP, and weight descriptors).