Relationships Between Solvent Molecule Tridimensional ElectrostaticPotentials and Solubilities of Several Drugs in Individual Solvents

Abstract

Abstract: Ab initio optimizations at HF/6-31G^* level and subsequent electrostatic potential calculationshave been performed for a group of 54 solvent molecules.Good correlation of solubilities of four usualdrugs, paracetamol, lidocaine, haloperidol and sulfadiazine in individual solvents with the computed quanti-ties derived from solvent molecule electrostatic potentials has been obtained.We find that V_min, V_s,max, Ⅱ and σ_tot² can be well used to predict the solubility behavior of the above drugs.

Key words: Solubility, Drug, Molecular tridimensional electrostatic potential, QSPR

CLC Number:

O641

TrendMD:

ZOU Jian-Wei, SHANG Zhi-Cai, YU Qing-Sen. Relationships Between Solvent Molecule Tridimensional ElectrostaticPotentials and Solubilities of Several Drugs in Individual Solvents[J]. Chem. J. Chinese Universities, 2002, 23(4): 644.

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Relationships Between Solvent Molecule Tridimensional ElectrostaticPotentials and Solubilities of Several Drugs in Individual Solvents

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