Table 1 Predictive physiochemical profile of anticancer drug Docetaxel.

MlogP

0.459

It indicates the Moriguchi's estimation of log P which yielded an RMSE/MAE of 0.93/0.70

S + logP

2.902

This Log P simulation plus model represents the cumulative LogP for the given compound

S + Acidic_pKa

11.25

The value is an indication that predominant acidic groups appear to have an impact on the macroscopic assessment of pKa values

Solution factor

1818.483

Universal salt solubility factor based on S + Sw model

Vd

3.369

The value is a representative of volume of distribution of any drug at steady state concentration

S + Sw

0.009

The simulation plus model predicts the water solubility by the use chemical properties of the substance and is expressed in mg/mL

Diffusion coefficient

0.425

In nonelectrolytes, the water diffusion coefficient at infinite dilution (cm²/s × 10⁵) is predicted using the Hayduk-Laudie model

S + MDCK-LE permeability assay

Low

Permeability is classified as low or high using the MDCK permeability classification model, which was developed using ECCS data from Varma et al

S + logD

2.902

According to the model the value represents the predicted log D, at 7.4 pH,

BBB_Filter

Low (97%)

Based on S + logP, the log D at pH 7.4 calculates the probability of passing through the blood–brain barrier with an accuracy of 92%

Permeation skin

72.656

Predicts the human skin permeability profile with units cm/s × 10⁷

S + CL_Metab

No

It demonstrates if metabolism plays a major role in the drug's principal clearance mechanism

S + CL_Renal

Yes

It indicates if the renal pathway is involved in the drug's primary clearance mechanism

S + Peff

0.197

Effective human jejunal permeability (cm/s × 10^4). RMSE/MAE = 0.31/0.25 log units