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Difenoksin

С Википедије, слободне енциклопедије

Difenoksin
Klinički podaci

Drugs.com	Monografija
Način primene	Oralno
Farmakokinetički podaci
Poluvreme eliminacije	7,24 h
Izlučivanje	Renalno, fekalno

Identifikatori
CAS broj	28782-42-5^Y
ATC kod	A07DA04 (WHO)
PubChem	CID34328
DrugBank	DB01501^Y
ChemSpider	31620^Y
KEGG	C07871^Y
ChEBI	CHEBI:4534^Y
ChEMBL	CHEMBL1201321^Y
Hemijski podaci
Formula	C₂₈H₂₈N₂O₂
Molarna masa	424,534
SMILES OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
InChI InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)^Y Key:UFIVBRCCIRTJTN-UHFFFAOYSA-N^Y

Difenoksin jeorgansko jedinjenje, koje sadrži 28atoma ugljenika i imamolekulsku masu od 424,534Da.^[1]^[2]^[3]

Osobine

[уреди |уреди извор]

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent^[4] (ALogP)	2,1
Rastvorljivost^[5] (logS, log(mol/L))	-7,5
Polarna površina^[6] (PSA,Å²)	64,3

Reference

[уреди |уреди извор]

^De Luca, Anthony, and Ian M. Coupar. Difenoxin and loperamide: studies on possible mechanisms of intestinal antisecretory action.De Luca, A.; Coupar, I. M. (1993). „Difenoxin and loperamide: Studies on possible mechanisms of intestinal antisecretory action”.Naunyn-Schmiedeberg's Archives of Pharmacology.347 (2): 231—237.PMID 8386327.doi:10.1007/BF00169273. : .
^Knox, C.; Law, V.; Jewison, T.; Liu, P.; Ly, S.; Frolkis, A.; Pon, A.; Banco, K.; Mak, C.; Neveu, V.; Djoumbou, Y.; Eisner, R.; Guo, A. C.; Wishart, D. S. (2011).„DrugBank 3.0: A comprehensive resource for 'omics' research on drugs”.Nucleic Acids Research.39 (Database issue): D1035—41.PMC 3013709 .PMID 21059682.doi:10.1093/nar/gkq1126.
^Wishart, D. S.; Knox, C.; Guo, A. C.; Cheng, D.; Shrivastava, S.; Tzur, D.; Gautam, B.; Hassanali, M. (2008).„DrugBank: A knowledgebase for drugs, drug actions and drug targets”.Nucleic Acids Research.36 (Database issue): D901—6.PMC 2238889 .PMID 18048412.doi:10.1093/nar/gkm958.
^Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”.The Journal of Physical Chemistry A.102 (21): 3762—3772.Bibcode:1998JPCA..102.3762G.doi:10.1021/jp980230o.
^Tetko, I. V.; Tanchuk, V. Y.; Kasheva, T. N.; Villa, A. E. (2001). „Estimation of aqueous solubility of chemical compounds using E-state indices”.Journal of Chemical Information and Computer Sciences.41 (6): 1488—1493.PMID 11749573.doi:10.1021/ci000392t.
^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”.Journal of Medicinal Chemistry.43 (20): 3714—3717.PMID 11020286.doi:10.1021/jm000942e.