Edoksaban : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Edoksaban

Edoksaban
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	912273-65-5^Y
ATC kod	none
PubChem	CID 25022378
UNII	NDU3J18APO^Y
KEGG	D09710^Y
Hemijski podaci
Formula	C₃₁H₄₀ClN₇O₈S₂
Molarna masa	738,274
SMILES O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c3nc4CCN(C)Cc4s3.Cc5ccc(cc5)S(=O)(=O)O
InChI InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1^Y Key:PSMMNJNZVZZNOI-SJILXJHISA-N^Y

Edoksaban je organsko jedinjenje, koje sadrži 31 atom ugljenika i ima molekulsku masu od 738,274 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	11
Broj donora vodonika	5
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	2,3
Rastvorljivost^[2] (logS, log(mol/L))	-8,3
Polarna površina^[3] (PSA, Å²)	259,1

^ 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.