Azasetron

Azasetron
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	123039-99-6
ATC kod	none
PubChem	CID 2264
IUPHAR/BPS	2285
ChemSpider	2177
UNII	77HC7URR9Z
KEGG	D07481
Hemijski podaci
Formula	C17H20ClN3O3
Molarna masa	349,812
	SMILES CN1C(=O)COc2c1cc(Cl)cc2\C(=N\C3CN4CCC3CC4)\O; ;
	InChI InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) ; Key:WUKZPHOXUVCQOR-UHFFFAOYSA-N ;

Azasetron je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 349,812 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	1,9
Rastvorljivost^[2] (logS, log(mol/L))	-2,8
Polarna površina^[3] (PSA, Å²)	65,4

^ 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.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.