Table 4 Additional evaluation of the biological activity prediction for 5J using the PASS online program (with similar findings across other results).

From: Highly efficient synthesis of isoxazolones and pyrazolones using g-C3N4·OH nanocomposite with their in silico molecular docking, pharmacokinetics and simulation studies

Pa

Pi

Activity

0.914

0.008

Membrane integrity agonist (6KPC)

0.808

0.031

Aspulvinone dimethylallyltrasferase inhibitor (2CRM)

0.716

0.007

Insulysin inhibitor (3E4A)

0.664

0.008

Cyclic AMP phosphodiesterase inhibitor

0.683

0.029

Antineoplastic

0.690

0.042

Chlordecone reductase inhibitor

0.649

0.003

Alkaline phosphatase inhibitor

0.655

0.013

HMGCS2 expression inhibitor

0.666

0.024

HIF1A expression inhibitor

0.599

0.032

JAK2 expression inhibitor

0.583

0.028

Preneoplastic conditions treatment

0.547

0.016

Antinociceptive

0.529

0.009

PfA-M1 aminopeptidase inhibitor

  1. Compounds exhibiting Pa > Pi is expected to demonstrate biological activity, as indicated on the biological activity spectrum. A Pa value exceeding 0.5 suggests a high likelihood of activity in experimental settings.
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