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ACD/ADME predicted data indicated that:(1)the compound could be absorbed in small intestinewith a low absorption rate,(2)it may pass the BBB easily,(3)it may have a moderate oral bioavailability between 30% and 70%,(4)it could bind with plasma proteins with a high binding ratio of 98%,(5)it might be an inhibitor of P-gp, and(6)it would not be an inhibitor of CYP450 and could be metabolized into hydroxyl metabolites. The DS/ADMET calculated data suggested:(1)the compound could pass the BBB;(2)it could be absorbed in small intestine;(3)it would not be an inhibitor of CYP450 2D6;(4)its binding ratio on plasma protein would be more than 95%.

In combination of predicted data from both softwares and corresponding literature reported pharmacokinetics of the compound Fluorene, it was predicted that1-(9,9-dibutyl-9H-fluoren-2-yl)-2-methyl-2-morpholinopropan-1-one could be absorbed in small intestinewith a low absorption rate, and its oral bioavailability would be at a middle level between 30% and 70%. It may pass the BBB easily to have contribution in brain. Its binding ratio on plasma proteins would be at a high level more than 95% but less than 99%. It might be an inhibitor of P-gp. The compound would not be an inhibitor of CYP450 and could be metabolized by corresponding enzymes. Since the compound contains the condensed ring of fluorene, it could be transferred to phenolic metabolites by phase I metabolism and even to glucoside metabolites by further phase II metabolismin vivo. These metabolites would have increased water solubility favorable for their excretion via the urine. Furthermore, 1-(9,9-dibutyl-9H-fluoren-2-yl)-2-methyl-2-morpholino-propan-1-one might also be excreted directly via the urine or feces, since the compound may have a very low absorption rate in intestine.

Key value for chemical safety assessment

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