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7-PET

Izvor: Wikipedija
7-PET
Klinički podaci
AHFS/Drugs.comMonografija
Identifikatori
CAS broj13965-63-4
ATC kodnije dodeljen
PubChem[1][2]203125
ChemSpider[3]21106246
Hemijski podaci
FormulaC31H39NO4 
Mol. masa489,646
SMILESeMolekuli &PubHem
InChI
InChI=1S/C31H39NO4/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,23-24,27,33H,12-19H2,1-4H3/t23?,24-,27?,28?,29+,30-,31+/m1/s1
Key: CSZMZMPPNJFGRW-PRRJGGONSA-N DaY
Farmakoinformacioni podaci
Trudnoća?
Pravni status

7-PET jeorgansko jedinjenje, koje sadrži 31atomugljenika i imamolekulsku masu od 489,646Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika5
Broj donora vodonika1
Broj rotacionih veza6
Particioni koeficijent[4] (ALogP)4,2
Rastvorljivost[5] (logS, log(mol/L))-6,8
Polarna površina[6] (PSA,Å2)51,2

Reference

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  1. Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  4. Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o. 
  5. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573. 
  6. Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

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Vanjske veze

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Portal Medicina
Portal Hemija
7-PET naWikimedijinoj ostavi
Izvor:https://sh.wikipedia.org/w/index.php?title=7-PET&oldid=42271085
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