The drug like properties of molecule based on lipinski rule of five. You could check following link to predict ADME/Tox properties of your molecule.

http://mobyle.rpbs.univ-paris-diderot.fr/cgi-bin/portal.py?form=FAF-Drugs2#forms::FAF-Drugs2

There are so many tools for ADMET prediction. You can check list of ADMET prediction tools http://www.click2drug.org/directory_ADMET.html.

I think you can use one of them: http://www.admetexp.org/predict/

You can predict cardiac toxicity using Pred-hERG:

http://labmol.farmacia.ufg.br/predherg

You can download the DruLiTo software from the NIPER website. "DruLiTo" is a Drug Likeness Tool developed by the students of Department of Pharmacoinformatics. DruLiTo  is an open source virtual screening tool. It's calculation is based on the various druglikeness rules like Lipinski's rule, MDDR-like rule, Veber rule, Ghose filter, BBB rule, CMC-50 like rule and Quantitative Estimate of Drug-likeness (QED). Following is the link for the details of the software and download link:

http://www.niper.gov.in/pi_dev_tools/DruLiToWeb/DruLiTo_index.html

In this article they predict acute toxicity of pesticides in rats. By an adequate choice of compounds and their classification in terms of toxicity, they calculate the topological indices of each compound and create an equation that will predict toxicity in new compounds.

http://www.ncbi.nlm.nih.gov/pubmed/18038371

Try ORISIS and LAZAR Prediction server 

Try QikProp (Schrodinger), it works very well. Moreover there are a series of free tools able to predict these properties as the colleagues have suggested

If it is an actual approved drug in the US, you can get the toxicity data from the FDA review from the FDA web site (drugs@FDA).  Otherwise, predicting anything beyond genetic toxicity in silico is unlikely to be accurate. 

yes by using pre-admet tool

QikProp module from Schrodinger can be used.

You can compute ADMETproperties (logP, toxicity, activities at different isoforms of CYP, etc.) on-line at www.chemosophia.com for free. Just register, upload SDF file, select necessary options and start "Calculation of biological activity" software or necessary physicochemical property.

www.chemosophia.com

there are a lot of web services for ADMET prediction

ALOGPS. On-line prediction of logP, water solubility and pKa(s) of compounds for drug design (ADME/T and HTS) and environmental chemistry studies. ALOGPS also displays values calculated with Pharma Algorithms LogP, LogS and pKa, Actelion LogP & LogS (many thanks to Dr Thomas Sander), Molinspiration logP, KOWWIN logP, ALOGP (Viswanadhan et al, 1989), MLOGP (Moriguchi et al, 1992) implemented in the DragonX software, XLOGP2 and XLOGP3 programs and ChemAxon logP calculator

OSIRIS Property Explorer. Integral part of Actelion's inhouse substance registration system. Calculates on-the-fly various drug-relevant properties for drawn chemical structures, including some toxicity and druglikeness properties. Maintained by the Virtual Computational Chemistry Laboratory.

ToxPredict. Web service to estimate toxicological hazard of a chemical structure. Molecules can be drawn, or input by any identifier (CAS, Name, EINECS) or SMILES or InChI or URL of OpenTox compound or dataset. Provided by OpenTox.

Chemicalize. Calculates or predict molecular properties, including logP, tautomers, PSA, pK, lipinski-like filters, etc. Provided by ChemAxon.

AquaSol. Predicts aqueous solubility of small molecules using UG-RNN ensembles. Provided by the University of california, Irvine.

Molinfo. Calculates or predict molecular properties other than 3D structure. Provided by the University of california, Irvine.

ToxCreate. Web service to create computational models to predict toxicity. Provided by OpenTox.

ADME-Tox. ADME-Tox (poor absorption, distribution, metabolism, elimination (ADME) or toxicity) filtering for small compounds, based on a set of elementary rules.

ToxiPred. A server for prediction of aqueous toxicity of small chemical molecules in T. pyriformis. User can submit chemical molecules in the commonly used format (mol/SMILE/sdf) and after descriptors calculation the server will predict the pIGC50 value of the molecule.

DrugMint. Web server predicting the drug-likeness of compounds.

STITCH. Resource to explore known and predicted interactions of chemicals and proteins. Chemicals are linked to other chemicals and proteins by evidence derived from experiments, databases and the literature. STITCH contains interactions for over 74,000 small molecules and over 2.5 million proteins in 630 organisms.

PPS. (UM-BBD Pathway Prediction System). Webservice to predict plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the UM-BBD database or in the scientific literature. A list of all rules is available. Maintained by the University of Minnesota.

DrugLogit. Web service to predict the probability of a compound being classified as a drug or non-drug, as well as disease category (or organ) classification (DC). Maintained by the Institute of Chemistry, University of Tartu, Estonia.

XScore-LogP. Calculates the octanol/water partition coefficient for a drug, based on a feature of the X-Score program.

VirtualToxLab. ''In silico'' tool for predicting the toxic (endocrine-disrupting) potential of existing and hypothetical compounds (drugs, chemicals, natural products) by simulating and quantifying their interactions towards a series of proteins known to trigger adverse effects using automated, flexible docking combined with multi-dimensional QSAR (mQSAR).

admetSAR. admetSAR provides the manually curated data for diverse chemicals associated with known Absorption, Distribution, Metabolism, Excretion and Toxicity profiles. admetSAR allows searching 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.

PharmMapper. Freely accessed web-server designed to identify potential target candidates for the given probe small molecules (drugs, natural products, or other newly discovered compounds with binding targets unidentified) using pharmacophore mapping approach.

MODEL - Molecular Descriptor Lab. Computes structural and physichemical properties of molecules from their 3D structures. Maintained by the University of Singapore.

Free ADME Tools. ADME Prediction Toolbox of the SimCYP application provided free of charge by SimCYP.

Lazar. Lazy Structure Activity Relationships. Derives predictions from toxicity databases by searching for similar compounds. provided free of charge by in silico toxicology.

UM-BBD Pathway Prediction System. The PPS predicts plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the UM-BBD database or in the scientific literature. Provided by the University of Minnesota.

MetaPrint2D. Metabolic site predictor. MetaPrint2D is a tool that predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations reported in scientific literature. MetaPrint2D-React can make predictions concerning a wider range of reactions than MetaPrint2D, and is able to predict the types of transformation that can take place at each site of metabolism, and the likely metabolite formed. Provided by the University of Cambridge.

MetaPrint2D-React.. Metabolic site predictor. MetaPrint2D is a tool that predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations reported in scientific literature. MetaPrint2D, which predicts sites of phase I metabolism, defined as the addition of oxygen (e.g. hydroxylation, oxidation, epoxidation) or elimination reactions. Provided by the University of Cambridge.

SMARTCyp Web Service. SMARTCyp predicts the sites in molecules that are most liable to cytochrome P450 mediated metabolism. Provided by the the Department of Medicinal Chemistry at the University of Copenhagen.

MetaPred. MetaPred Server predict metabolizing CYP isoform of a drug molecule/substrate, based on SVM models developed using CDK descriptors.

Property calculator. Create a physicochemical property profile for a compound. Provided by mcule.

Aggregator Advisor. Free web service to suggest molecules that aggregate or may aggregate under biochemical assay conditions. The approach is based on the chemical similarity to known aggregators, and physical properties. Provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF).

Toxicity checker. Webserver for searching substructures commonly found in toxic and promiscuous ligands. Based on more than 100 SMARTS toxic matching rules. Provided by mcule.

i think this will help u

I also suggest our team's ADMET server

Even though the early stage in vitro ADME reduces the probability of the failure at the development stage, it is still time-consuming and resource-intensive.

Therefore, we describe a new web-based application called PreADMET, which has been developed in response to a need for rapid prediction of drug-likeness and ADME/Tox data.

thank you 

http://preadmet.bmdrc.org/

Thank you

Dear RG members,

I have downloaded the DruLiTo with all necessary java program. but iam not getting the properties when given the structure. All descriptors are shown as 0, 0.

CAn anybody help me to fix this issue. 

Dear D.Gaja Lakshmi, are the chemical structures you are using conformationally searched? 

Dear Marwa,

Actually,the compound is synthesized and found the stable conformer. But in online biochemical tools we  either draw the structure or write their smiles notation. How to do conformational search in that case or else is there any tool to do it.  Thank you in advance for your answers.

Dear D.Gaja Lakshmi,

How did you know that this's the most stable conformer, usually this can be determined using x-ray crystallography & if so you'll supposed to have a PDB structure of the co- crystallized structure, then simply get that bioactive conformer & use it in ADMET prediction tools, if you don't have an x-ray structure, you can simply dock your compound into its target or you can allign your structure with known bioactive conformer of the same class say for example ACEI, or you can map your compound to a known pharmacophore of the class you are working on, or finally if you don't have accessibility to any of the above methods you can perform conformational search for your compound and choose the global minimum energy conformer (GMEC ) and use it in your ADMET properties calculations as you want, these are the methods I know to get the bioactive conformer in in-silico tools, hope you find this helpful.

If you want high quality predictions, then check out ADMET Predictor software:

http://www.simulations-plus.com/software/admet-property-prediction-qsar/

Evaluations are free. It contains 145 models in all aspects of ADME/Tox.

Hello,

You can use Physics-Based ADME/Tox tool of Schrodinger suites.

I agree with Robert Fraczkiewicz, ADME Predictor is the best tool!,

also, you could check QikProp from Schrödinger

You can check our project:

https://www.researchgate.net/project/Development-of-software-tools-for-the-application-of-QSAR-models

We developed a free tool for academic to apply QSAR models. Actually there are 4 available models:

• Prediction of the fish Biomagnification Factor (BMF) of chemicals
• Prediction of acute toxicity towards the fathead minnow (Pimephales promelas)
• Prediction of acute toxicity towards the Daphnia magna
• Prediction of mutagenicity of nitro and amino aromatic compounds against Salmonella typhimurium species

You can download software and models here:

https://bit.ly/2xLNHlI

Swiss adme is a good choice for ADME evaluation.

http://www.swissadme.ch/

And for toxicity prediction the protox lI server is a good choice which offers a number of parameters.

http://tox.charite.de/

Swissadme is okay

You can use PreADMET is a web-based application for predicting ADME data and building drug-like library using in silico method.

https://preadmet.bmdrc.kr/

Hisham N Altayb the link is not accessible.

You can have a look at Alvascience solutions. Alvascience provides free tools for academia, alvaMolecule and alvaRunner. alvaDesc and alvaModel are provided at a special price to foster and support academic research. More info here: https://bit.ly/34RHqTZ