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EC number: 939-875-7
CAS number: -
ACD/Percepta genotoxicity predicted
being its probability of being positive for the Ames test equal to 0.13.
The prediction is provided together with a reliability index ranging
from 0 to 1, which serves as an evaluation of whether a submitted
compound falls within the Model Applicability Domain. Estimation of the
RI takes into account the following two aspects: similarity of the
tested compound to the training set and the consistency of experimental
values for similar compounds. If the RI is less than 0.3 the prediction
has to be considered not reliable while if RI is equal to or more than
0.5 the prediction results reliable. In this case, the reliability index
takes value equal to 0.17 and therefore the prediction has to be
considered not reliable.
Leadscope Model Applier
Leadscope FDA Model Applier predicted
being the positive prediction probability equal to 0.05 and therefore
under 0.5. The reliability of the prediction is evaluated by two
Model Fragment Count. Parameter used to verify that the test compound
contains a significant number of fragments that are present in the
prediction model. The prediction is reliable if at least one model
fragment is present in the test compound.
30% Similarity Training Neighbours Count. Number of compound
structurally similar to the test compound.
In the case of
prediction is reliable since the model fragment count is equal to 21,
meaning that 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2
-diphenylbutane-1,4-diol is well described by the model, and 5 training
structures were identified being similar to
similar training structures exhibit a little similarity with
1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol, being the
reason of the moderate reliability of the prediction. Among the similar
training structures, the mostly similar ones, i.e. Bisoprolol and
Bosentan, are characterized by consistent experimental data, being all
of them negative to Ames test.
Vega assess the reliability of the gene mutation prediction according to
many parameters, e.g. descriptor ranges, chemical similarity index,
fragments similarity, ...Vega predicted
negative. The prediction is considered reliable, since, despite only
moderately similar compounds are found in the training, their
experimental values agree with the predicted value; the accuracy of
prediction for similar molecules found in the training set is good; all
atom centered fragment of the compound have been found in the compounds
of the training set and
1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol has values
inside the descriptor range of the compounds of the training set.
Toxtree predicts the positive or negative mutagenicity according to
decision rules based on the identification of Structural Alerts (SA) for
mutagenicity, i.e. molecular functional groups or substructures known to
be linked to the mutagenicity activity of chemicals. As one or more SAs
embedded in a molecular structure are recognised, the system flags the
potential mutagenicity of the chemical. Toxtree did not identify any
structural alert for genotoxicity for
negative on Ames test.
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