Table 2.
Docking score and calculated ADME properties of AVP(4–5)-NH2 peptide
| Property | Value | Recommended |
|---|---|---|
| Docking score (kcal/mol) | −8.205 | |
| Polar surface area PSA (A°2) | 180.528 | (7.0 / 200.0) |
| Molecular weight MW (g/mol) | 242.234 | (130.0 / 725.0) |
| Solute as Donor-Hydrogen Bonds | 4.250 | (0.0/ 6.0) |
| Solute as Acceptor-Hydrogen Bonds | 8.250 | (2.0/ 20.0) |
| Solute Ionization Potential (eV) | 9.382 | (7.9/ 10.5) |
| Solute Electron Affinity (eV) | −0.740 | (−0.9/ 1.7) |
| Polarizability (Angstroms^3) | 21.554 M | (13.0 / 70.0) |
| QP log P for hexadecane/gas | 8.503 M | (4.0 / 18.0) |
| QP log P for octanol/gas | 20.896 M | (8.0 / 35.0) |
| QP log P for water/gas | 25.811 M | (4.0 / 45.0) |
| QP log P for octanol/water | −4.023 | (−2.0 / 6.5) |
| QP log S for aqueous solubility | 2.000 | (−6.5 / 0.5) |
| QP log S - conformation independent | 1.220 | (−6.5 / 0.5) |
| QP log K hsa Serum Protein Binding | −2.059 | (−1.5 / 1.5) |
| QP log BB for brain/blood | −2.516 | (−3.0 / 1.2) |
| No. of Primary Metabolites | 6 | (1.0 / 8.0) |
| Predicted CNS Activity (−- to ++) | – | |
| HERG K+ Channel Blockage: log IC50 | 1.823 | (concern below −5) |
| Apparent Caco-2 Permeability (nm/s) | 0 | (<25 poor. >500 great) |
| Apparent MDCK Permeability (nm/s) | 3 | (<25 poor. >500 great) |
| QP log Kp for skin permeability | −6.820 | (Kp in cm/h) |
| Jm. max transdermal transport rate | 3.665 | (micrograms/cm^2-h) |
| Lipinski Rule of 5 Violations | 1 | (maximum is 4) |
| Jorgensen Rule of 3 Violations | 1 | (maximum is 3) |
| % Human Oral Absorption in GI (+ − 20%) | 0 | (<25% is poor) |