S-etilizotiouronijum dietilfosfat

S-etilizotiouronijum dietilfosfat

Klinički podaci
AHFS/Drugs.com	diethylphosphate.html Monografija
Identifikatori
CAS broj	21704-46-1
ATC kod	?
PubChem[1][2]	11847634
ChemSpider[3]	182755
Hemijski podaci
Formula	C7H19N2O4PS
Mol. masa	258,276
SMILES	eMolekuli & PubHem
InChI InChI=1S/C4H11O4P.C3H8N2S/c1-3-7-9(5,6)8-4-2;1-2-6-3(4)5/h3-4H2,1-2H3,(H,5,6);2H2,1H3,(H3,4,5) Key: CSYSULGPHGCBQD-UHFFFAOYSA-N^Y
Farmakoinformacioni podaci
Trudnoća	?
Pravni status

S-etilizotiouronijum dietilfosfat je organsko jedinjenje, koje sadrži 7 atoma ugljenika i ima molekulsku masu od 258,276 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	3
Broj rotacionih veza	6
Particioni koeficijent[4] (ALogP)	1,1
Rastvorljivost[5] (logS, log(mol/L))	-0,7
Polarna površina[6] (PSA, Å^2)	140,7

Reference

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

• Hardman JG, Limbird LE, Gilman AG. (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10 izd.). New York: McGraw-Hill. DOI:10.1036/0071422803. ISBN 0-07-135469-7. 
• Thomas L. Lemke, David A. Williams, ur. (2007). Foye's Principles of Medicinal Chemistry (6 izd.). Baltimore: Lippincott Willams & Wilkins. ISBN 0-7817-6879-9. 

Vanjske veze

S-etilizotiouronijum dietilfosfat na Wikimedijinoj ostavi

• S-Ethylisothiouronium diethylphosphate