BAY 38-7271 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

BAY 38-7271

BAY 38-7271
Klinički podaci

Drugs.com	38-7271.html Monografija
Identifikatori
CAS broj	212188-60-8^Y
ATC kod	None
PubChem	CID 9845561
ChemSpider	8021275^Y
ChEMBL	CHEMBL1668508^Y
Hemijski podaci
Formula	C₂₀H₂₁F₃O₅S
Molarna masa	430,438
SMILES OC[C@@H]1Cc2cccc(Oc3cccc(OS(=O)(=O)CCCC(F)(F)F)c3)c2C1
InChI InChI=1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,12,14,24H,3,8-11,13H2/t14-/m1/s1^Y Key:XJURALZPEJKKOV-CQSZACIVSA-N^Y

BAY 38-7271 je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 430,438 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	4,7
Rastvorljivost^[2] (logS, log(mol/L))	-5,5
Polarna površina^[3] (PSA, Å²)	81,2

^ 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.