Alfadolon : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Alfadolon

Alfadolon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	14107-37-0^Y
ATC kod	none
PubChem	CID 71680
ChemSpider	7974182^Y
UNII	OE1C96974E^Y
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^Y Key:XWYBFXIUISNTQG-JWUAJHGUSA-N^Y

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, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (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”. J. Med. Chem. 43: 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.