StarDrop ADME Properties

Asteris enables you to predict a broad range of ADME and physicochemical properties using a suite of high-quality QSAR models.  All of the models provide Glowing Molecule results.

Asteris model

Model

Definition

logD

logD7.4

Predicts the logarithm of the octanol/water partition coefficient for ionised compounds at a fixed pH of 7.4

logs

Intrinsic Aqueous Solubility (logS)

Predicts the logarithm of the intrinsic aqueous solubility, S in µM, for neutral compounds.

logS@7.4

Solubility at pH 7.4 (logS7.4)

Predicts the logarithm of the apparent solubility at pH 7.4, S in µM, for ionised compounds.

BBB log([brain]:[blood])

Blood-Brain Barrier Penetration log([Brain]/[Blood]) (log(BB))

Predicts the logarithm of the Brain/Blood ratio.

hERG pIC50

hERG pIC50

Predicts the pIC50 values for inhibition of hERG K+ channels expressed in mammalian cells.

2C9 pKi

Cytochrome P450 CYP2C9 pKi

Predicts the pKi values for affinity with CYP2C9.

HIA category

Human Intestinal Absorption (HIA) Classification

Predicts a classification of ‘+’ for compounds which are ≥30% absorbed and ‘-‘ for compounds which are <30% absorbed.

BBB category

Blood-Brain Barrier Penetration Classification

Predicts a classification of ‘+’ for compounds which have a log([brain]:[blood])≥-0.5 and ‘-‘ for compounds which have a ratio <-0.5.

P-gp category

P-gp Transport Classification

Predicts a classification of ‘yes’ for substrates and ‘no’ for non-substrates.

2D6 affinity category

Cytochrome P450 CYP2D6 Classification

Predicts a classification of ‘low’ for compounds with a pKi<5, ‘medium’ for compounds with a pKi between 5 and 6, ‘high’ for compounds with a pKi between 6 and 7, and ‘very high’ for compounds with a pKi>7.

PPB90 category

Plasma Protein Binding Classification (90%)

Predicts a classification of ‘low’ for compounds which are <90% bound and ‘high’ for compounds which are >90% bound.