At a glance

Swain Chemistry & Chemical Engineering Library

ACD/I-Lab 2.0 description

ACD/I-Lab 2.0 provides structure-based predictions from five modules: (1) PHYSIOCHEMICAL PROPERTIES, (2) ADME (Adsorption-Distribution-Metabolism-Excretion), (3) TOXICITY, (4) NMR (Nuclear Magnetic Resonance), and (5) NAMING. Predictions for these modules include:

(1) PHYSIOCHEMICAL PROPERTIES: Absolv (Abraham solvation parameters), Basic PhysChem Properties, Boiling Point/Vapor Pressure, Absorption Coefficient/BCF (Biocentration Factor), LogP, LogD, ACD pKa, Solubility, Qualitative Solubility, LogS, LogP DB, Solubility DB, pKa DB.

Basic PhysChem Properties includes 22 calculated values for each structure that are grouped into three categories: (a) Physiochemical Properties (Molar Refractivity, Molar Volume, Parachor, Index of Refraction, Surface Tension, Density, Dielectric Constant, Polarizability); (b) Lipinski-type Properties (Molecular Weight, Number of Hydrogen Bond Donors and Acceptors, TPSA (Topological or Molecular Polar Surface Area), Number of Rotatable Bonds); and (c) Mass Spectroscopy Related Properties (Monoisotopic Mass, Nominal Mass, Average Mass, etc.).

(2) ADME PARAMETERS: Bioavailability, Active Transport, Absorption, BBB (Blood Brain Barrier), LogBB, DBP (Drug Binding to Plasma Proteins), Vd (Distribution Volume), and P-gp (Permeability-glycoprotein-1) Substrate & Inhibitor.

(3) TOXICITY PARAMETERS: AMES Test, Genotoxicity Hazards, hERG (human Ether-a-go-go-Related Gene) Inhibitors, LD50 (Acute Toxicity), Toxicity Categories, Aquatic Toxicity, Endocrine Disruption, Health Effects (Blood, Cardiovascular, Gastrointestinal System, Kidney, Liver, Lungs), and MRDD (Maximum Recommended Daily Dose).

(4) NMR SPECTRAL PREDICTIONS: chemical shifts and coupling constants for 1H, 13C, 15N, 19F, 31P. This module also includes the ability to search ACD’s internal databases of compounds with reported individual experimental NMR chemical shifts, coupling constants, and corresponding literature references. These databases are searchable by structure (exact, substructure, similar) and text fields (molecular formula, molecular weight, chemical shifts, coupling constants, and molecule name).

(5) NAMING: Systematic chemical nomenclature and structure generation: IUPAC and CAS Index names for compounds containing up to 255 atoms (excluding H) Assumption for Most Predictions: The temperature is 25 degrees centigrade and the pressure is normal atmospheric pressure.

Searching: Draw chemical structures containing a maximum of 255 non-proton atoms directly in the browser, import from ACD/ChemSketch or other drawing programs (ChemDraw, ISIS, Symyx Draw), paste from the clipboard, or input SMILES strings. It is also possible to search and display a structure from the Dictionary with >36,000 available names for >8,900 chemical substances.

Results: Structural elements contributing to a particular property are interactively highlighted, allowing you to easily identify important molecular characteristics. Some prediction modules also provide additional information in the form of color-coded maps.

History: The limit for the entries kept in the ACD/I-Lab 2.0 history is two weeks time or 1000 records per user, whichever runs out first. Please contact swainreference@lists.stanford.edu to get an account for your lab group if you want to save predictions and keep search results private.

Minimum browser requirements: Internet explorer - ver. 9, Firefox - ver. 3, Chrome - ver. 8, Opera - ver. 9, and Safari - ver. 5.