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Trimetafan kamsilat

С Википедије, слободне енциклопедије

Trimetafan kamsilat
Klinički podaci

Drugs.com	camsilate.html Monografija
Identifikatori
CAS broj	7187-66-8^Y
ATC kod	C02BA01 (WHO)
PubChem	CID23576
DrugBank	DB01116^Y
ChemSpider	22044^Y
KEGG	C07174^Y
ChEBI	CHEBI:9728^Y
ChEMBL	CHEMBL1245^Y
Hemijski podaci
Formula	C₂₂H₂₅N₂OS
Molarna masa	365,512
SMILES O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
InChI InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1^Y Key:CHQOEHPMXSHGCL-UHFFFAOYSA-N^Y

Trimetafan kamsilat jeorgansko jedinjenje, koje sadrži 22atoma ugljenika i imamolekulsku masu od 365,512Da.^[1]^[2]

Osobine

[уреди |уреди извор]

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	0
Broj rotacionih veza	4
Particioni koeficijent^[3] (ALogP)	3,8
Rastvorljivost^[4] (logS, log(mol/L))	-4,1
Polarna površina^[5] (PSA,Å²)	26,3

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.