Fluperolon acetat

Fluperolon acetat

Klinički podaci
Drugs.com	acetate.html Monografija
Identifikatori
CAS broj	2119-75-7^Y
ATC kod	D07AB05 (WHO)
PubChem	CID 66257
Sinonimi	[(2S)-1-[(8S,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxo-propan-2-yl] acetate
Hemijski podaci
Formula	C24H31FO6
Molarna masa	434,498
SMILES C[C@H](OC(=O)C)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChI InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1^Y Key:HHPZZKDXAFJLOH-QZIXMDIESA-N^Y

Fluperolon acetat je organsko jedinjenje, koje sadrži 24 atoma ugljenika i ima molekulsku masu od 434,498 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	2
Broj rotacionih veza	4
Particioni koeficijent[1] (ALogP)	2,3
Rastvorljivost[2] (logS, log(mol/L))	-4,7
Polarna površina[3] (PSA, Å^2)	100,9

Reference

1. 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. 
2. 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. 
3. 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. 

Literatura

• 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. 

Spoljašnje veze

• Fluperolone acetate

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