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Izometepten

С Википедије, слободне енциклопедије

Izometepten
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	503-01-5^Y
ATC kod	A03AX10 (WHO)
PubChem	CID22297
DrugBank	DB06706^Y
ChemSpider	21106328^Y
Hemijski podaci
Formula	C₉H₁₉N
Molarna masa	141,254
SMILES CNC(C)CCC=C(C)C
InChI InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3^Y Key:XVQUOJBERHHONY-UHFFFAOYSA-N^Y

Izometepten jeorgansko jedinjenje, koje sadrži 9atoma ugljenika i imamolekulsku masu od 141,254Da.^[1]^[2]

Osobine

[уреди |уреди извор]

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	1
Broj rotacionih veza	4
Particioni koeficijent^[3] (ALogP)	2,4
Rastvorljivost^[4] (logS, log(mol/L))	-2,4
Polarna površina^[5] (PSA,Å²)	12,0

Reference

[уреди |уреди извор]

^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—D1041.PMC 3013709 .PMID 21059682.doi:10.1093/nar/gkq1126.
^Wishart, David S.; Knox, Craig; Guo, An Chi; Cheng, Dean; Shrivastava, Savita; Tzur, Dan; Gautam, Bijaya; Hassanali, Murtaza (2008).„DrugBank: A knowledgebase for drugs, drug actions and drug targets”.Nucleic Acids Research.36 (Database issue): D901—D906.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, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (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, Peter; Rohde, Bernhard; Selzer, Paul (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.