Sofalkon

Sofalkon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	64506-49-6^Y
ATC kod	none
PubChem	CID 5282219
UNII	2B668TJX8E^Y
KEGG	D01956^Y
Hemijski podaci
Formula	C₂₇H₃₀O₆
Molarna masa	450,523
SMILES CC(=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1)C
InChI InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)^Y Key:GFWRVVCDTLRWPK-UHFFFAOYSA-N^Y

Sofalkon je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 450,523 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	12
Particioni koeficijent^[1] (ALogP)	6,1
Rastvorljivost^[2] (logS, log(mol/L))	-7,3
Polarna površina^[3] (PSA, Å²)	82,1

^ 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.
^ 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.