logP - octanol-water partition coefficient calculation http://www.molinspiration.com/services/logp.html 2 of 2 5/18/2006 9:14 PM for logP prediction.
Proc. 98th Indian Science Congress, Part II : Presidential Address 10 PROCEEDINGS OF THE NINETY EIGHTH SESSION OF THE INDIAN SCIENCE CONGRESS CHENNAI, 2011 PART II SECTION OF CHEMICAL SCIENCES President : Prof. Vinod K. Singh CONTENTS I. Presidential Address 1-9 II.
If you can'tdrawoutthe SMILES string, try this link in your browser: http://www.molinspiration.com/cgi-bin/properties draw the molecule there and hit the"Calculate Properties"button-the next pages gives you the SMILES string.
If you're only interested in depictions then also consider the command-line depictors from Molinspiration and CACTVS. Thanks to Noel O'Boyle for the pointers and the images, from his blog article "Cheminformatics toolkit face-off - Depiction Part 2" CACTVS mol ins pi ra ti on RDKit OASA CDK Probably PyMol.
It is based on the Lipinski's rule of 5 and can be determined by using molinspiration cheminformatics software. All the synthesized compounds showed zero violation of Lipinski's rule of five, which indicates good bioactivity and bioavailabilty.The anthelmintic activity of those compounds was ...
Materials and Materials For our present study we used biological databases like PubChem, Drug Bank, PDB (Protein Data Bank) and software's like Hex, Arguslab, molinspiration, FROG (Leite et al., 2007), ADME Tox.
In order to avoid building the codeine molecule, you should find the SMILES text representation of codeine, then copy/paste this string into the appropriate menu item in Molinspiration.
The SMILES notations were obtained from DrugBank  and PubChem  and submitted to the Molinspiration property calculation web interface. For drug entries without the SMILES notation, the two dimensional structures were drawn in ACD ChemSketch  and the SMILES notations were generated by using ...
... and Measured Values of Log K OW of Selected Halocarbons Compound Log K OW * (calculated) Log K OW ** (calculated) Log K OW (measured) LOAEL (vol. %) CF 3 Br (halon 1301) 1.833 1.591 1.86 7.4 CHBrF 2 1.849 0.98 NA 3.9 CH 2 =CBrCF 3 2.141 2.49 NA 1.0 CF 2 ClBr (halon 1211) 2.175 1.905 2.1 1.0 CF 3 I 2.219 2.007 NA 0.4 C 3 HF 7 2.349 10.5 * Molinspiration ...
On-line calculation of drug-relevant properties: molinspiration: http://www.molinspiration.com/ OSIRIS Property Explorer: http://www.organic-chemistry.org/ Drugnames