hello, Naresh .: you can use the textbook Handbook_of Solubility data by Abolghasem Jouyban . please see the attached file :
Thanks but i want the solubility of the antibiotics in water as a solvent medium. This book contains mostly organic solvents solubility with the antibiotics
Hi Naresh,
There are several options:
1) AQUASOL dATAbASE from the University of Arizona however you have to pay to use it and there is no guarantee that the compounds you are looking for are in there.
2) HSDB database (http://toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?HSDB) look for the compound then there should be options for you to look at the drugs specific chemical/molecular properties on the left hand side (it should give you the reference too) however be careful as some solubility values could be estimated solubility not experimental solubility
3) PHYSPROP (http://esc.srcinc.com/fatepointer/search.asp) you can search using compound name or CAS number which if the compound is found will give you the structure and options to the right of the structure for you to click on to see if there is experimental water solubility for this compound (Click on options PHYSPROP, HSBD if available). Again make sure it states EXP so it is experimental solubility!
4) FDA website Drugs@FDA you can search and look at the label information for the antibiotic if it still marketed in the USA
I would recommend option 3 as it links to the the HSDB data set too so you can search both at the same time. With regards to charge i am not sure i am afraid i am sure there are molecular descriptors you can calculate that will tell you the calculated charge.
I hope the above is helpful!
Danielle
Dear Naresh,
You can try with ACD Labs Percepta software. It's not free but it gives good values for ionization steps (pKa values). It provides also solubility profiling (depending of pH) but be careful, this software provides just estimated (calculated) values. Indeed, the solubility value depends of the crystallinity state of your compound (amorphous, polymorphous and crystal). Now, you can also have a good approximation with the solubility equation of Yalkowsky and Banerjee for estimating the aqueous solubility of a compound with the calculated logP (in octanol/water) and the measured melting point (mp):
Log S = 0.8 - log P - 0.01 (mp - 25)
I hope it will help you.
Regards
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