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DemQSAR Online (v 0.8)

Prediction of ADME-Tox properties.

Enter one or more molecules in SDF format (max. 50 molecules)

Paste Molecules

Paste molecules in SDF format into the text field.

Upload Text File

Please select a file in SDF file format.

Example Molecules (»download)
Bidisomide
Marvin 07131016322D

28 29 0 0 0 0 999 V2000
-0.8534 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0717 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -0.1433 0.0000 C 0 0 ...

Predicted Properties

Human Volume of Distribution (VDss)

The volume of distribution (VD) , also known as apparent volume of distribution, is a pharmacological term used to quantify the distribution of a medication between plasma and the rest of the body after oral or parenteral dosing. It is defined as the volume in which the amount of drug would need to be uniformly distributed to produce the observed blood concentration.

Human Clearance (CL)

Clearance is the rate at which a substance is removed or cleared from the body by the kidneys and/or in renal dialysis.

Note: For performance reasons online versions only use CDK fingerprints no physichochemical descriptors. Use standalone version for a more accurate prediction.





Contact

Özgür Demir-Kavuk
Macromolecular Modelling Group
Address: Fabeckstr. 36a
14195 Berlin
Phone: (030) 838 54387
Fax: (030) 838 56921
E-Mail: odemir@chem...

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23.01.2019

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