Fig. 6. The effectiveness test of the RSscore on Paracetamol
synthetic routes analysis
Another validation example is also given here for Clobazam synthesis
routes. After obtaining the reaction condense hypergraph descriptors and
calculating the average RSscore of each reaction synthetic routes inFig. 7 , the average RSscore for route (a), (b) and (c) are
0.5915, 0.7493 and 0.7721, respectively. By comparing the average
RSscore values of the synthetic routes, the reactions in route (b) and
(c) exhibit better overall performance compared to the route (a). This
demonstrates that synthetic route (b) and (c) are more favorable than
route (b) in terms of the combination of reaction time, yield and
temperature condition.
In practical studies of these synthetic pathways, Route (a) has longer
reaction steps and low yield (total yield can reach approximate
11%).51 Route (b) and Route (c) require fewer steps
and the yield for each step in Clobazam generation are high (total yield
can reach approximate 50%) which provides a methodology for the
industrial production of clobazam.52,53 Through a
comparison of the synthetic routes from literature results, Route (b)
and Route (c) are relatively better. However, Route (b) requires
hydrogenation reaction equipment, which results in higher production
cost than Routes (c). According to the development of RSscore, the
production cost is not considered. Therefore, the RSscore is not able to
distinguish the difference between the Route (b) and Route (c). The
comparation result of the synthetic routes is consistent with the
conclusions obtained by RSscore, which shows that RSscore can be a
better aid to the analysis of the synthetic routes.