Abafungin

Abafungin
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	129639-79-8
ATC kod	none
PubChem	CID 159326
ChemSpider	140124
UNII	11DI31LWXF
ChEBI	CHEBI:76005
Hemijski podaci
Formula	C21H22N4OS
Molarna masa	378,491
	SMILES Cc1ccc(Oc2ccccc2c3csc(NC4=NCCCN4)n3)c(C)c1; ;
	InChI InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25) ; Key:TYBHXIFFPVFXQW-UHFFFAOYSA-N ;

Abafungin je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 378,491 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	4,6
Rastvorljivost^[2] (logS, log(mol/L))	-6,9
Polarna površina^[3] (PSA, Å²)	86,8

^ 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.