Etisteron

Etisteron
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	434-03-7^Y
ATC kod	G03DC04 (WHO)
PubChem	CID 5284557
ChemSpider	4447612^Y
ChEMBL	CHEMBL241694^Y
Hemijski podaci
Formula	C₂₁H₂₈O₂
Molarna masa	312,446
SMILES C[C@@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CC[C@]4(O)C#C
InChI InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19-,20-,21-/m1/s1^Y Key:CHNXZKVNWQUJIB-XHCJJCCMSA-N^Y

Etisteron je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 312,446 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	0
Particioni koeficijent^[1] (ALogP)	4,5
Rastvorljivost^[2] (logS, log(mol/L))	-4,4
Polarna površina^[3] (PSA, Å²)	37,3

^ 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.