METHOD OF PROVIDING INFORMATION FOR PREDICTING METABOLIC STABILITY

摘要

PURPOSE: A method of providing information for predicting metabolic stability of a drug is provided to predict a Km and Vmax value of aliphatic hydroxylation reaction, aromatic hydroxylation reaction, N-dealkylation reaction, and O-dealkylation reaction, thereby improving accuracy of metabolic stability prediction of a drug with time. CONSTITUTION: A first and fifth equation of a compound and a descriptor of the first and fifth equation are calculated. A Km value of aliphatic hydroxylation reaction is predicted by using the descriptor of the first equation and the first equation. A Vmax value of aliphatic hydroxylation reaction is predicted by using the descriptor of the fifth equation and the fifth equation. A concentration of a compound with time is calculated by using a ninth equation.