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What is admetSAR ?

admetSAR provides the latest and most comprehensive manually curated data for diverse chemicals associated with known Absorption, Distribution, Metabolism, Excretion and Toxicity profiles. admetSAR created a user-friendly interface to search for ADMET properties profiling by name, CASRN and similarity search. In addition, admetSAR can predict about 50 ADMET endpoints by our recently development chemoinformatics-based toolbox, entitled ADMET-Simulator which integrates high quality and predictive QSAR models. admetSAR will be helpful for in silico screening ADMET profiles of drug candidates and environmental chemicals.

Main Features of admetSAR

√ Absorption

Human Intestinal Absorption (HIA)

Human Oral Bioavailability (HOB)

Blood-Brain Barrier (BBB) Penetration

Caco-2 Permeability

» Transporter

P-glycoprotein Substrate, Inhibitor, etc…

Renal Organic Cation Transporter (OCT2/SLC22A2)

√ Distribution

Plasma Protein Binding (PPD)

Volume of Distribution (VOD)

√ Metabolism

» Cytochrome P450 (CYP450) substrate, inhibitor, inducer, activator (endpoints Ki, IC50, AC50).

Substrate: CYP1A2, 2C9, 2C19, 2D6, 3A4 etc...

Inhibitor: CYP1A1,1A2, 2A5, 2A6, 2C9, 2C19, 2D6, 3A4 etc...

Inducer: CYP1A2, 2C9, 2C19, 2D6, 3A4 etc...

Activator: CYP1A2, 2C9, 2C19, 2D6, 3A4 etc...

» Other metabolism-relationship Enzyme Contains UDP-glucuronosyltransferase (UGT) substrate, inhibitor.

√ Excretion

Half time (t1/2)

Renal Clearance

√ Toxicity

» Drug Induced Toxicity

Drug-Induced Liver Injury

Human Ether-a-go-go-Related Gene (hERG) Inhibition

Rat Acute Toxicity

Skin Sensitivity

» Genomic Toxicity

AMES Toxicity

Carcinogens

» Aquatic & Terrestrial Toxicity

Phytoplankton toxicity

Fish (eg. Fathead Minnow) toxicity

Tetrahymena Pyriformis toxicity

Honey Bee Toxicity

Quail Toxicity

Rodent (human, rat, mouse, hamster etc.) animals toxicity

» Reproductive Toxicity

Estrogen Receptor α

Estrogen Receptor β

Androgen Receptor

Peroxisome Proliferator-Activated Receptor γ

Peroxisome Proliferator-Activated Receptor δ

Farnesoid X Receptor

Glucocorticoid Receptor

Retinoid X Receptor α

Thyroid Hormone Receptor β

Vitamin D Receptor

Human Pregnane X Receptor

» Environmental Factor

Biodegradability

Bioconcentration Factors

News & Updates

  • October 23, 2012, The paper of admetSAR was published by J. Chem. Inf. Model. selected as the hot paper of JCIM in Dec. 2012 ( 2012, 52(11): 3099-3105).
  • October 2, 2012, New computational methodologies and high predictive models were published for chemical mutagenicity prediction (J. Chem. Inf. Model. 2012, 52(11): 2840-2847.)
  • June 30, 2012, A comprehensive drug side effects database, namely MetaADEDB v1.0 was released.
  • March 21, 2012, The admetSAR v1.0 was released.
  • New modeling methods and high predictive models were reported for chemical biodegradability prediction (J. Chem. Inf. Model. 2012, 52(3): 655-669.)
  • ADMET-Simulator v1.0 was released (Software copyright registration number: 2011SR086350).

Functions of admetSAR

admetSAR can help researcher, PK specialists to do as follows:

  • Optimize ADMET profiles of Hits or Leads in drug discovery.
  • Make a smart decision during drug discovery project.
  • Customizable ADMET Risk filters.
  • QSAR-based ADMET properties Prediction.
  • Predict toxicity properties of environmental chemicals.
  • Environmental Hazard Assessment.

Database Statistics

In total 95629 unique chemicals, including FDA approved and experimental investigated drugs, pesticides, environmental agents, industrial chemicals. etc... Chemical descriptions including basic molecular properties, such as IUPAC name, common name, CAS name, SMILES, Lipinski’s rule of five.

  • 95629 compounds in total with basic properties.
  • 45 endpoints over more than 10 classes
  • 216918 endpoint values
  • 26 models for predicting ADMET properties

Endpoints and Experimental Protocol

  • Endpoints: Ki, IC50, LC50, LD50, IGC50, AC50, EC50 TD50, etc...
  • Detailed test materials (protein, organism, species, tissues, cell lines, etc...)

References

Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W. Lee, Yun Tang. admetSAR: a comprehensive source and free tool for evaluating chemical ADMET properties. J. Chem. Inf. Model., 2012, 52(11): 3099-3105. (This paper is the hot paper of JCIM in Dec. 2012).⇓

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