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 | Â | Â | Â |
% 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 |