A comprehensive source and free tool for evaluating
chemical ADMET properties
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
Human Intestinal Absorption (HIA)
Human Oral Bioavailability (HOB)
Blood-Brain Barrier (BBB) Penetration
P-glycoprotein Substrate, Inhibitor, etc…
Renal Organic Cation Transporter (OCT2/SLC22A2)
Plasma Protein Binding (PPD)
Volume of Distribution (VOD)
» 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.
Half time (t1/2)
» Drug Induced Toxicity
Drug-Induced Liver Injury
Human Ether-a-go-go-Related Gene (hERG) Inhibition
Rat Acute Toxicity
» Genomic Toxicity
» Aquatic & Terrestrial Toxicity
Fish (eg. Fathead Minnow) toxicity
Tetrahymena Pyriformis toxicity
Honey Bee Toxicity
Rodent (human, rat, mouse, hamster etc.) animals toxicity
» Reproductive Toxicity
Estrogen Receptor α
Estrogen Receptor β
Peroxisome Proliferator-Activated Receptor γ
Peroxisome Proliferator-Activated Receptor δ
Farnesoid X Receptor
Retinoid X Receptor α
Thyroid Hormone Receptor β
Vitamin D Receptor
Human Pregnane X Receptor
» Environmental Factor
News & Updates
Functions of admetSAR
admetSAR can help researcher, PK specialists to do as follows:
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.
Endpoints and Experimental Protocol
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).⇓
admetSAR is powered by: