Alfadolon

Alfadolon
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	14107-37-0
ATC kod	none
PubChem	CID 71680
ChemSpider	7974182
UNII	OE1C96974E
Sinonimi	3α,21-dihydroxy-5α-pregnane-11,20-dione
Hemijski podaci
Formula	C21H32O4
Molarna masa	348,476
	SMILES C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C)CC(=O)[C@H]23; ;
	InChI InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20+,21+/m0/s1 ; Key:XWYBFXIUISNTQG-JWUAJHGUSA-N ;

Alfadolon je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 348,476 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	2,0
Rastvorljivost^[2] (logS, log(mol/L))	-4,0
Polarna površina^[3] (PSA, Å²)	74,6

^ 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.