Lipophilicity A History

Michael S. Tute

Abbreviations

AMI Molecular orbital program (Dewar)

CLOGP Program for lipophilicity calculation

HPLC High performance liquid chromatography

HYDRO Program for lipophilicity calculation on flexible solutes

ISA Isotropic (non-polar) surface area

SASA Solvent accessible surface area

SCAP Program for lipophilicity calculation using solvent-dependent conformations TLC Thin layer chromatography

Symbols

D

Distribution coefficient

f

Hydrophobic fragmental constant

P

Partition coefficient, refers usually to octanol/water

S

Molar solubility

SA

Surface area

S;

Atomic surface area

Tm

Melting point

V

Solute volume

aH

Solute H-bond donor strength

ßH

Solute H-bond acceptor strength

Aq;

Atomic partial charge

n

Hydrophobic substituent constant

Jt*

Solute polarity/polarisability

nH

Enthalpie component of hydrophobic substituent constant

Entropie component of hydrophobic substituent constant

a

Hammett electronic substituent constant

0 0

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