Samidorfan

Samidorfan
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	852626-89-2^Y
ATC kod	None
PubChem	CID 11667832
ChemSpider	23259667^Y
KEGG	D10162^Y
Hemijski podaci
Formula	C₂₁H₂₆N₂O₄
Molarna masa	370,442
SMILES OC(=N)c1ccc2C[C@H]3N(CC4CC4)CC[C@]5(CC(=O)CC[C@]35O)c2c1O
InChI InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20+,21+/m1/s1^Y Key:RYIDHLJADOKWFM-CZAAIQMYSA-N^Y

Samidorfan je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 370,442 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	4
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	1,7
Rastvorljivost^[2] (logS, log(mol/L))	-1,6
Polarna površina^[3] (PSA, Å²)	104,8

^ 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.