Objective: To calculate the physical and chemical properties of compounds in Shoutaiwan. The molecular targets of these compounds were predicted by molecular structure similarity search method. Method: Eighty seven compounds of Shoutaiwan were collected for this research. The molecular descriptors of those compounds were calculated and in-depth analyzed to forecast the nature of their drug-like

ADME and toxicology using Discovery Studio (2.5) software. Target proteins prediction was conducted by uploading the SML format of these compounds to ChemProt sever. Result: Eight compounds such as hyperin

quercetin and Swertia glycosides are the active compounds of Shoutaiwan. Their target proteins were also predicted respectively. Conclusion: The result provides useful information for further cell and animal research. It will be helpful for new drug development based on Shoutaiwan.