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Chapter – 6 Biological evaluation of newly..... poorly soluble compounds. Our estimated logS value is a unit stripped logarithm (base 10) of the solubility measured in mol / liter. In the left diagram you can see that more than 80% of the drugs on the market have a (estimated) logS value greater than -4. Result of C30H18Cl2N4O3 logS Base value - 0.530 1 * 0.016 Atom type 0 x 41404 2 * -0.315 Atom type 0 x 60809 1 * -0.05 Atom type 0 x 80804 1 * 0.192 Atom type 0 x 81404 16 * -0.181 Atom type 0 x 8220802 1 * -1.066 Atom type 0 x 8520802 1 * 1.327 Atom type 0 x 8520803 1 * 0.611 Atom type 0 x 20260802 4 * -1.317 Atom type 0 x 4088220802 1 * -0.849 Atom type 0 x 4148220802 2 * -0.602 Atom type 0 x 4248220802 1 * -1.681 Atom type 0 x 6088220802 1 * -1.258 Atom type 0 x 6088520802 1 * 1.07 Atom type 0 x 6088520803 1 * 1.933 Atom type 0 x 6098240802 1 * 1.109 Atom type 0 x 8098240802 1 * 0.128 Atom type 0 x 8150240802 Result of logS 0.045 Department of Chemistry, Saurashtra University, Rajkot – 360 005 343
Chapter – 6 Biological evaluation of newly..... (Solubility values are estimated applying an atom type based increment system. Atom type is 64 bit numbers describing atoms and their near surrounding.) 6.3.3 Molecular Weight Optimizing compounds for high activity on a biological target almost often goes along with increased molecular weights. However, compounds with higher weights are less likely to be absorbed and therefore to ever reach the place of action. Thus, trying to keep molecular weights as low as possible should be the desire of every drug forger. The diagram shows that more than 80 % of all traded drugs have a molecular weight below 550. Molecular weight of C30H18Cl2N4O3 = 553.0 gm/mol 6.3.4 Drug Likeness In the field of drug design, virtual screening is widely used for discovering novel lead candidates. By exploring virtual technology, compounds having certain activities for target would be found out efficiently. One of the most important factors for the success of virtual screening is drug likeness. Thus the reliable methodologies to construct high quality database Department of Chemistry, Saurashtra University, Rajkot – 360 005 344
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Saurashtra University Re - Accredit
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Statement under O. Ph. D. 7 of Saur
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ACKNOWLEDGEMENT It is a moment of g
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Jignesh Lunagariya, Hitesh Sarvaiya
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CONTENT Content General Remarks 6 A
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Content 3.2 Reaction scheme 149 3.3
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5.14 Conclusion 313 5.15 Spectral r
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MF Molecular Formula MW Molecular W
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GABA Gamma Amino Butyric Acid MES M
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PART - A STUDIES ON 2-METHYL INDOLI
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Part-A Studies on 2-methyl indoline
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CHAPTER - 1 PREPARATION AND YIELD O
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Chapter - 1 Preparation and Yield o
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Chapter - 2 Microwave assisted simp
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Part - B Studies on isatin derivati
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CHAPTER - 3 PREPARATION OF SMALL LI
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Chapter - 3 Preparation of small li
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CHAPTER - 4 STUDIES ON DIFFERENT TY
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Chapter - 4 Studies on different ty
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Chapter - 5 Synthesis and Character
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