Page 130 - ITPS-7-2

INNOSC Theranostics and
Pharmacological Sciences PI3K-α inhibitors for cancer immunotherapy

Table 5. (Continued)
Descriptors Description Range or T85
recommended
values
PISA The SASA’s π (carbon and attached hydrogen) component. 0.0 – 450.0 182.467
WPSA Weakly polar SASA component (halogens, P, and S). 0.0 – 175.0 52.577
Volume The volume of solvent accessible in cubic angstroms, measured with a 1.4 Å 500.0 – 2000.0 1179.394
radius probe.
donorHB The approximate quantity of hydrogen bonding that the solute would 0.0 – 6.0 3
provide to the molecules of water in an aqueous solution. The values
represent averages calculated across multiple combinations.
accptHB The approximate quantity of hydrogen bonding that a solute in an aqueous 2.0 – 20.0 10.75
solution would accept from water molecules.
dip^2/V† The molecule volume is split by the square of the dipole moment. This is the 0.00 – 0.13 0.102009
crucial term in the Kirkwood-Onsager equation, which calculates the free
energy of solvation of a dipole with volume V.
AC×DN^0.5/SA Cohesive interaction index in solids. This term embodies the correlation 0.0 – 0.05 0.028710
(accptHB(√donerHB))/(SA)
glob Globularity descriptor, (4πr )/(SASA); r=Radius of a sphere; volume equal to 0.75 – 0.95 0.832396
2
the molecular volume. Globularity is equal to 1.0 for a spherical molecule.
QPpolrz Polarizability prediction in cubic angstroms. 13.0 – 70.0 38.293
QPlogPC16 Predicted hexadecane/gas partition coefficient. 4.0 – 18.0 12.254
QPlogPoct‡ Predicted octanol/gas partition coefficient. 8.0 – 35.0 24.625
QPlogPw Predicted water/gas partition coefficient. −2.0 – 6.5 17.373
QPlogPo/w Predicted octanol/water partition coefficient. 8.0 – 35.0 1.122
QPlogS Aqueous solubility prediction, log S; S in mol dm is the concentration of the −6.5 – 0.5 -3.633
−3
solute in a saturated solution that is in equilibrium with the crystalline solid.
CIQPlogS Conformation-independent predicted aqueous solubility, log S. S in −6.5 – 0.5 -4.59
mol dm =concentration of the solute in a saturated solution that is in
–3
equilibrium with the crystalline solid.
QPlogHERG Predicted IC value for blockage of HERG K channels. Concern ≤- 5 -5.114
+
50
QPPCaco Anticipated apparent permeability of Caco-2 cells in nm/sec. A model for <25 poor, >500 great 112.317
the gut-blood barrier is provided by Caco-2 cells. The QikProp predictions
pertain to passive transportation.
QPlogBB Estimated brain/blood partition coefficient. Note: QikProp predictions are −3.0 – 1.2 -1.703
for orally delivered drugs.
QPPMDCK Estimated apparent permeability in nm/sec for MDCK cells. It is thought <25 poor, >500 great 90.367
that MDCK cells are an excellent representation of the blood-brain barrier.
For non-active transport, QikProp predictions are made.
QPlogKp Predicted skin (dermal) permeability, log Kp -8.0 –-1.0 -3.986
IP (eV)† PM3 calculated ionization potential (negative of HOMO energy). 7.9 – 10.5 8.667
EA (eV)† PM3 calculated electron affinity (negative of LUMO energy). −0.9 – 1.7 1.343
#metab‡ The quantity of possible metabolic reactions. 1 – 8 3
QPlogKhsa Prediction of binding to human serum albumin. −1.5 – 1.5 -0.44
HumanOralAborption Human oral absorption predicted at the qualitative level: 1, 2, or 3 for 3
low, medium, or high. The evaluation employs a set of knowledge-based
guidelines that include determining appropriate values for logP, solubility,
cell permeability, metabolite count, number of rotatable bonds, and percent
human oral absorption.
(Cont’d..)

Volume 7 Issue 2 (2024) 20 doi: 10.36922/itps.2340