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Table 1 The Qikprop® properties and descriptors

From: Pharmacological basis of the use of the root bark of Zizyphus nummularia Aubrev. (Rhamnaceae) as anti-inflammatory agent

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