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RTI-113

Izvor: Wikipedija
RTI-113
Klinički podaci
AHFS/Drugs.comMonografija
Identifikatori
CAS broj146145-17-7
ATC kodnije dodeljen
PubChem[1][2]9886801
Hemijski podaci
FormulaC21H22ClNO2 
Mol. masa355,858
SMILESeMolekuli &PubHem
InChI
InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16?,18-,19?,20+/m1/s1
Key: AAEKULYONKUBOZ-MLFFRYNPSA-N DaY
Farmakoinformacioni podaci
Trudnoća?
Pravni status

RTI-113 jeorgansko jedinjenje, koje sadrži 21atomugljenika i imamolekulsku masu od 355,858Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika3
Broj donora vodonika0
Broj rotacionih veza4
Particioni koeficijent[3] (ALogP)4,8
Rastvorljivost[4] (logS, log(mol/L))-5,3
Polarna površina[5] (PSA,Å2)29,5

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. 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. 
  4. 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. 
  5. 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
RTI-113 naWikimedijinoj ostavi
Izvor:https://sh.wikipedia.org/w/index.php?title=RTI-113&oldid=42275222
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