ADME Boxes

Overview

Prediction for PhysChem properties and absorption

ADME Boxes features include straightforward, browser-like interface - enter chemical name to calculate properties of structures in Reference Compound Dictionary, and instantly display up to 5 similar structures with literature data and references. No-nonsence reliability estimates, and single-structure or batch mode calculations. Imports structures in most common formats (.CDX, .MOL, .SK2, .SKC, SMILES).

NOTE: Sirius market ADME Boxes in Europe for Pharma Algorithms, a Canadian-based software developer. ADME stands for Absorption, Distribution, Metabolism and Excretion. The term is widely used in pharmaceutics. Most people pronounce ADME as "admee".

With ADME Boxes you can predict:
pKa (all stages of ionization)
logP, logD
Solubility (in pure water and buffer)
Bioavailability
Active transport
PGP specificity
Passive Absorption (Human Intestinal)
Binding to Human Plasma Proteins
Volume of Distribution (Human)
Maximum Recommended Daily Dose
ABSOLV Module for partitioning properties
absorption vs. time profiles (requires PK Explorer module)

With ADME Boxes you can calculate:
Molecular Weight
Polar Surface Area
Number of Hydrogen bond acceptors and donors
Number of rotatable bonds

In ADME Boxes databases you can look up experimental data for up to 36,000 compounds:
Intestinal Absorption
Fraction absorbed (Oral)
PGP Specificity
Solubility