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Toxometris_Logow.png offers calculation of a constitutional (functional groups, number of atoms, bonds, rings etc.), topological (atom-pairs, kappa shape indices, Kier flexibility index, molecular walk counts etc.), geometric (gravitation index, molecular surface area, molecular volume, solvent accessible molecular surface area etc.), electrostatic (charged polar surface area, hydrogen bonding capacities, molecular polarizabilities etc.), hydrophobic (aromaticity indices, Hansch substituent constant, logD, logP), steric (Charton steric parameter, molar refractivity etc.), quantum chemical (charges, orbital electron densities, dipole moments and polarity indices etc.) and other types of descriptors. The number of violations of Lipinski’s rule of five. The rules are: mol_MW < 500, logPo/w <5, donorHB ≤ 5, accptHB ≤ 10. Compunds that satisfy these rules are considered drug-like.

The full list of descriptors can be found here.

If you have any questions regarding physico-chemical properties, data or how to use this data, please contact us to find out more.


Calculated physicochemical descriptors are theoretically derived properties of a molecule representing the intrinsic physical, chemical or topological characteristics of a substance. Physicochemical descriptors of molecules are widely employed in cheminformatics summarizing our knowledge of molecular structure and activity from different aspects. Calculated physicochemical descriptors are useful in QSAR analysis, virtual molecule screening, similarity-based compound search, target molecule ranking, drug ADMET prediction and the other drug discovery processes.

Toxometris_Logow.png offers the prediction of the most useful in drug discovery process physicochemical properties of molecules:

  • Prediction of logD (lipophilicity based on pH for ionizable compounds) from structure or SMILES string;

  • Prediction of logS (aqueous solubility) of the chemical dissolved in unbuffered water at 25°C and zero ionic strength from structure or SMILES string;

  • Prediction of pKa values (acid dissociation) under standard conditions (25°C, zero ionic strength) in aqueous solution for all stages of ionization from structure or SMILES string.


The physicochemical properties of drug candidates are at the forefront of contemporary thinking and practice in medicinal chemistry and are key quality indicators that affect attrition.​

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