Table 3.

The predicted principal descriptors and physiochemical descriptors for IMA and UAA compounds towards the PfHsp70 receptor

Principal descriptors	IMA	UAA	Range 95% of Drugs
Carbon Pi SASA	0	7.926	0.0–450.0
Dipole moment (D)	4.321	4.446	1.0–12.5
Electron affinity (eV)	-0.904*	-0.967*	-0.9–1.7
Globularity (Sphere = 1)	0.882	0.852	0.75–0.95
Hydrogen bond acceptor	5.7	4	2.0–20.0
Hydrogen bond donor	1	1	0.0–6.0
Hydrophilic SASA	95.513	103.854	7.0–330.0
Hydrophobic SASA	432.805	639.688	0.0–750.0
Ionization potential (eV)	10.905*	9.426	7.9–10.5
Molecular volume (Å3)	945.841	1523.596	500.0–2000.0
Molecular weight	284.352	498.745	130.0–725.0
Number of rotatable bonds	4	2	0.0–15.0
Total SASA	528.317	751.468	300.0 -1000.0
vdW polar SA (PSA)	82.642	75.052	7.0–200.0
Weakly polar SASA	0	0	0.0–175.0
Predictions for properties
% Human oral absorption	88	100	< 25% is poor
Apparent Caco-2 permeability (nm/sec)	311	259	< 25 poor, > 500 great
Apparent MDCK permeability (nm/sec)	178	146	< 25 poor, > 500 great
HERG K + channel blockage: log IC50	-1.633	-2.155	concern below − 5
Jm, max transdermal transport rate	0.194	0	micrograms-cm2-hr
Jorgensen Rule of 3 violations	0	1	maximum is 3
Lipinski Rule of 5 violations	0	1	maximum is 4
Number of primary metabolites	2	2	1.0–8.0
QP log BB for brain-blood	-0.496	-0.511	-3.0–1.2
QP log K hsa Serum Protein Binding	-0.209	1.771*	-1.5–1.5
QP log Kp for skin permeability	-2.896	-3.214	Kp in cm-hr
QP log P for hexadecane-gas	8.015	13.199	4.0–18.0
QP log P for octanol-gas	13.747	21.568	8.0–35.0
QP log P for octanol-water	2.723	7.029*	-2.0–6.5
QP log P for water-gas	7.837	7.252	4.0–45.0
QP log S - conformation independent	-2.765	-7.823	-6.5–0.5
QP log S for aqueous solubility	-3.27	-8.168*	-6.5–0.5
QP polarizability (Å3)	29.130	53.612	13.0–70.0
Qualitative model for human oral absorption	High	low	> 80% is high

^{*indicates a violation of the 95% range}