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EC number: 819-558-9
CAS number: 2020359-04-8
-1.4. This parameter represents the speed of passing BBB. The predicted
value is larger, the rate is faster.
0.60. This parameter represents the ratio of compound between brain and
blood under the steady state conditions. The predicted value is greater,
the amount in brain is more. As reported, a compound with a LogBB value
larger than 0.33 may possess high BBB permeability,
and the LogBB value less than -0.1 indicates the compounds are difficult
to pass the BBB.This
predicted to have a LogBB value more than 0.33, suggesting a high BBB
(PS*fu, brain): -3.7. This parameter represents blood-brain equilibrium
constant. The estimated data indicated this compound could distribute in
brain with a relatively high amount.
it was acknowledged that a compound exhibiting the LogP value more than
3 and the M.W. less than 450 would be relatively easy to pass the BBB.
As it known, the compound 1-(9,9-dibutyl-9H-fluoren-2-yl)-2-methyl-2-morpholino-propan-1-one
the molecular weight of 433.64 and LogPof 6.5, so it would be rational
to predict the compound to pass the BBB easily and to distribute in the
ACD/ADME software package predicted compound1-(9,9-dibutyl-9H-fluoren-2-yl)-2-methyl-2-morpholinopropan-1-one
may be an inhibitor of P-gp. Actually,
a compound with a molecular weight more than 400 and logP higher than
3.00 may bind on P-gp to block its biological functions.
ACD/ADME prediction indicated that the compound would not be an
inhibitor of CYP450. In fact, the similar compoundFluorene(Similar
Coefficient: 0.68, Figure 2) is not an inhibitor and could be
metabolized by corresponding enzyme.It
is rationally predicted that1-(9,9-dibutyl-9H-fluoren-2-yl)-2-methyl-2-morpholino-propan-1-one
would not be an inhibitor of CYP450, since the compound contain a
structure feature of fluorenyl ring.
predicted ADMET_AlogP98 of 0.675 and level of 2. It suggested that the
binding ratio on plasma proteins is more than 95%. As like ACD/ADME-Distributionpredictions,
DS/ADMET also suggested that predicted compound could bind with plasma
protein in a relatively low level.
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