Table 3 Predicted pharmakokinetic and toxicological properties of 7.44.

From: Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects

No

Description

Value

7

Permeability (PAMPA), deprotonated 7.44

1.51 × 10–6 cm s−1

Permeability (PAMPA), protonated 7.44

8.51 × 10–6 cm s−1

8

CNS

−1

QPlogBB

−0.75

QPlogHERG

−2.73

Rule of 5

0

Rule of 3

0

#stars

0

9

Toxicology alert count

0

Bacterial mutagenicity

Inactive

  1. The pharmacokinetic properties were predicted as described in the text (PAMPA permeability) or with the Qikprop module of the Schrödinger software suite. CNS: The predicted central nervous system activity (–2 (inactive) to + 2 (active)). QPlogBB: The predicted brain-blood partition coefficient for oral drugs (recommended range: −3.0 to 1.2). QPlogHERG: the predicted IC50 value for blockage of HERG K+ channels (≥ -5 recommended). Rule of 5: number of violations of Lipinski’s rule of five (recommended £ 4). Rule of 3: number of violations of Jorgensen’s rule of three (recommended £ 2). #stars: the number of properties falling outside the 95% range of similar values for known drugs (0 (good) to 5 (bad)).
  2. The toxicological properties were predicted with DEREK Nexus and SARAH Nexus. Toxicology alert count: number of predicted toxicophores. Bacterial mutagenicity: predicted bacterial mutagenicity in vitro.
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