Table 1.
The Qikprop® properties and descriptors
| Sl no. | Descriptor | Description | Recommended range |
|---|---|---|---|
| 1 | mol_MW | Molecular weight of the molecule | 130.0–725.0 |
| 2 | SASA | Total solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 A0 radius | 300.0–1000.0 |
| 3 | FOSA | Hydrophobic component of the SASA (saturated carbon and attached hydrogen) | 0.0–750.0 |
| 4 | FISA | Hydrophilic component of the SASA (SASA on N, O and hydrogen on heteroatom) | 7.0–330.0 |
| 5 | PISA | Π (carbon and attached hydrogen) component of SASA | 0.0–450.0 |
| 6 | Volume | Total solvent-accessible volume in cubic angstroms using a probe with 1.4 A0 radius | 500.0–2000.0 |
| 7 | donorHB | Estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution. Values are averages taken over a number of configurations, so they can be non-integer | 0.0–6.0 |
| 8 | accptHB | Estimated number of hydrogen bonds that would be accepted by the solute to water molecules in an aqueous solution. Values are averages taken over a number of configurations, so they can be non-integer | 2.0–20.0 |
| 9 | QPlogP o/w | Predicted octanol/water partition coefficient | −2.0-6.5 |
| 10 | Human oral absorption | Predictive qualitative human oral absorption. The assessment uses a knowledge-based set of rules, including checking for suitable values percent human oral absorption, number of metabolites, number of rotatable bonds logP, solubility and cell permeability | 1, 2, 3 for low, medium and high absorption respectively |
| 11 | % human oral absorption | It predicts human oral absorption on 0 to 100 % scale. The prediction is based on a quantitative multiple linear regression model. This property usually correlates well with human oral absorption. | >80 % is high <25 % is poor |
| 12 | #rtvFG | This particular descriptor indicates the number of reactive functional groups. The presence of these groups can lead to decomposition, reactivity, or toxicity problems in vivo. | 0 to 2.0 |
| 13 | CNS | Predictive central nervous activity on a −2 (inactive) to +2 (active) scale. | −2.0 to 2.0 |
| 14 | Lipinski’s rule of five | Lipinski’s rules of five are: mol_MW < 500, QPlogPo/w < 5, donorHB ≤ 5, accptHB ≤ 10. Compounds that satisfy these rules are considered drug like. (The “five” refers to the limits, which are multiples of 5). | Maximum is 4 |