Ifetroban

Ifetroban
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	143443-90-7^Y
ATC kod	None
PubChem	CID 23724921
ChemSpider	58452^Y
UNII	E833KT807K^Y
KEGG	D04500^Y
Hemijski podaci
Formula	C₂₅H₃₂N₂O₅
Molarna masa	440,532
SMILES CCCCCNC(=O)c1coc(n1)[C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]4CCC2O4
InChI InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21?,23-/m0/s1^Y Key:BBPRUNPUJIUXSE-OSUJBIHNSA-N^Y

Ifetroban je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 440,532 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	11
Particioni koeficijent^[1] (ALogP)	3,9
Rastvorljivost^[2] (logS, log(mol/L))	-6,6
Polarna površina^[3] (PSA, Å²)	101,7

^ 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.