Table 3 The predicted principal descriptors and physiochemical descriptors for IMA and UAA compounds towards the PfHsp70 receptor

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 (ų)

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 (ų)

29.130

53.612

13.0–70.0

Qualitative model for human oral absorption

High

low

> 80% is high