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Analytical tools for the physicochemical profiling of drug candidates to predict absorption/distribution

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Abstract

The measurement of physicochemical properties at an early phase of drug discovery and development is crucial to reduce attrition rates due to poor biopharmaceutical properties. Among these properties, ionization, lipophilicity, solubility and permeability are mandatory to predict the pharmacokinetic behavior of NCEs (new chemical entities). Due to the high number of NCEs, the analytical tools used to measure these properties are automated and progressively adapted to high-throughput technologies. The present review is dedicated to experimental methods applied in the early drug discovery process for the determination of solubility, ionization constants, lipophilicity and permeability of small molecules. The principles and experimental conditions of the different methods are described, and important enhancements in terms of throughput are highlighted.

Scheme of the Drug Research Process.

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Abbreviations

ACN:

Acetonitrile

ADME:

Absorption, distribution, metabolism and elimination

ADMET:

Absorption, distribution, metabolism, elimination and toxicity

APCI:

Atmospheric pressure chemical ionization

API:

Atmospheric pressure ionization

APPI:

Atmospheric pressure photoionization

b:

Gradient steepness

BBB:

Blood–brain barrier

CAD:

Corona aerosol discharge

CAPS:

3-(Cyclohexylamino)-1-propanesulfonic acid

CCD:

Contactless conductivity detection

CE:

Capillary electrophoresis

CNS:

Central nervous system

CNS+:

Compounds crossing the blood–brain barrier

CNS−:

Compounds not transported into the brain

CZE:

Capillary zone electrophoresis

DAD:

Diode array detector

DME:

Dimethyl ether

DMSO:

Dimethyl sulfoxide

ELSD:

Evaporating light scattering detector

EOF:

Electroosmotic flow

ESI:

Electrospray ionization

FaSSIF:

Fasted state simulated intestinal fluid

FeSSIF:

Fed state simulated intestinal fluid

HEPES:

4-(2-Hydroxyethyl)piperazine-1-propanesulfonic acid

HILIC:

Hydrophilic interaction liquid chromatography

HPLC:

High-performance liquid chromatography

HTS:

High-throughput screening

IAM:

Immobilized artificial membrane

ITIES:

Interface between two immiscible electrolyte solutions

k :

Retention factor

k i :

Retention factor at the initial gradient composition

LC:

Liquid chromatography

L eff :

Effective length of the capillary

LEKC:

Liposome electrokinetic chromatography

log D pH :

Logarithm of the distribution coefficient at a given pH

log k IAM :

Logarithm of the retention factor measured on immobilized artificial membrane columns

log k w :

Logarithm of the retention factor extrapolated to 100% water

log P :

Logarithm of the partition coefficient

log P a :

Apparent permeability coefficient

log P e :

Effective permeability coefficient

log P I :

Logarithm of the partition coefficient of an ion

log P lip :

Logarithm of the partition coefficient in liposomes/water system

log P oct :

Logarithm of the partition coefficient in the 1-octanol/water system

LOQ:

Limit of quantification

LSER:

Linear solvation free-energy relationship

LSS:

Linear solvent strength

L tot :

Total length of the capillary

LYSA:

Lyophilized solubility assay

MEEKC:

Microemulsion electrokinetic chromatography

MEKC:

Micellar electrokinetic chromatography

MeOH:

Methanol

MES:

2-Morpholinoethanesulfonic acid

MS:

Mass spectrometry

NCE:

New chemical entity

NMR:

Nuclear magnetic resonance

NQAD:

Nano-quantity analyte detector

ODS:

Octadecyl-bonded silica

PACE:

Pressure-assisted capillary electrophoresis

PAMPA:

Parallel artificial membrane permeability assay

PC:

Phosphatidylcholine

PC :

Polycarbonate

PDMAC:

Poly(diallyldimethylammonium chloride)

PK:

Pharmacokinetic

pK a :

Ionization constant

\({\text{p}}K^{{{\text{app}}}}_{{\text{a}}} \) :

Apparent ionization constant

PVDF :

Polyvinylidene fluoride

PVS:

Poly(vinylsulfonate)

RI:

Refractive index

RPLC:

Reversed-phase liquid chromatography

SAR:

Structure–activity relationship

SDS:

Sodium dodecyl sulfate

t 0 :

Column dead time

t D :

System dwell time

t EOF :

Migration time of the electroosmotic flow marker

t G :

Gradient time

t m :

Migration time

t mc :

Migration time of the micelle marker

t EOF :

Migration time of the EOF marker

t R :

Retention time of a compound

U:

Tension

UHPLC:

Ultrahigh-pressure liquid chromatography

VEKC:

Vesicle electrokinetic chromatography

z :

Charge

Δϕ:

Change in composition of the mobile phase during the gradient

μ eff :

Effective mobility

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  1. School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai E-Ansermet 30, 1211, Geneva 4, Switzerland

    Yveline Henchoz, Bruno Bard, Davy Guillarme, Pierre-Alain Carrupt, Jean-Luc Veuthey & Sophie Martel

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  1. Yveline Henchoz
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  2. Bruno Bard
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Correspondence to Sophie Martel.

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Henchoz, Y., Bard, B., Guillarme, D. et al. Analytical tools for the physicochemical profiling of drug candidates to predict absorption/distribution. Anal Bioanal Chem 394, 707–729 (2009). https://doi.org/10.1007/s00216-009-2634-y

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