BAY 59-3074

BAY 59-3074
Klinički podaci

Drugs.com	59-3074.html Monografija
Identifikatori
CAS broj	406205-74-1^Y
ATC kod	None
PubChem	CID 10479060
ChemSpider	8654468^Y
Hemijski podaci
Formula	C₁₈H₁₃F₆NO₄S
Molarna masa	453,356
SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2^Y Key:LWUSZIVDPJPVBW-UHFFFAOYSA-N^Y

BAY 59-3074 je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 453,356 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	5,4
Rastvorljivost^[2] (logS, log(mol/L))	-6,4
Polarna površina^[3] (PSA, Å²)	84,8

^ 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.