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. 2022 Mar 17;13(5):568–584. doi: 10.1039/d1md00374g

In silico ADME data from QikProp v.3.5 software (Schrödinger) for the most active multitarget lead compounds and donepezil.

Compound Molecular volumea QPlogPo/wb QPlogSc QPlogHERGd QPlogBBe QPlogKhsaf QPPMDCKg QPlogKph CNSi % human oral absorptionj Human oral absorptionk
PQM 183 1229.953 2.12 −2.935 −5.602 −0.31 −0.443 240.718 −4.257 1 77.158 3
PQM 184 1174.164 2.41 −4.341 −4.782 −0.847 −0.253 311.285 −2.566 −1 88.877 3
PQM 185 1098.222 1.099 −2.858 −4.726 −1.036 −0.874 186.166 −2.893 −2 77.51 3
PQM 186 1158.1 2.588 −4.498 −4.783 −0.663 −0.299 767.407 −2.535 0 89.921 3
PQM 187 1253.102 1.603 −2.212 −5.572 −0.561 −0.619 90.962 −4.185 1 74.139 3
PQM 188 1220.948 2.04 −2.814 −5.573 −0.318 −0.469 223.94 −4.254 1 76.695 3
PQM 189 1101.684 1.077 −2.822 −4.66 −1.084 −0.864 160.269 −3.009 −2 76.299 3
PQM 190 1189.395 1.345 −3.818 −4.831 −1.937 −0.518 30.981 −4.275 −2 66.051 3
Donepezil 1266.695 4.368 −4.477 −6.608 0.189 0.569 485.175 −2.921 100 3
Value of reference (VR) 500.0–2000.0 −2–6.5 −6.5–0.5 <−5 (not good) −3–1.2 −1.5–1.5 <25 poor, >500 great −8.0–−1.0 −2–+2 <25% is low −1.5–1.5
a

Total solvent-accessible volume in cubic angstroms using a probe with a 1.4 Å radius.

b

Predicted octanol/water partition coefficient.

c

Predicted aqueous solubility, log S. S in mol dm−3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid.

d

Predicted IC50 value for blockage of HERG K+ channels.

e

Predicted brain/blood partition coefficient. Note: QikProp predictions are for orally delivered drugs; for example, dopamine and serotonin are CNS negative because they are too polar to cross the blood–brain barrier.

f

Prediction of binding to human serum albumin.

g

Predicted apparent MDCK cell permeability in nm s−1. MDCK cells are considered to be a good mimic for the blood–brain barrier. QikProp predictions are for non-active transport.

h

Predicted skin permeability, log Kp.

i

Predicted central nervous system activity on a −2 (inactive) to +2 (active) scale.

j

Predicted human oral absorption on 0 to 100% scale.

k

Predicted qualitative human oral absorption: 1, 2, or 3 for low, medium, or high.