Niceritrol

Niceritrol
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	C10AD01 (WHO)
PubChem	CID 4476
UNII	F54EHJ34MV^Y
KEGG	D01754^Y
Hemijski podaci
Formula	C₂₉H₂₄N₄O₈
Molarna masa	556,523
SMILES O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3)c4cccnc4
InChI InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2^Y Key:KUEUWHJGRZKESU-UHFFFAOYSA-N^Y

Niceritrol je organsko jedinjenje, koje sadrži 29 atoma ugljenika i ima molekulsku masu od 556,523 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	0
Broj rotacionih veza	16
Particioni koeficijent^[1] (ALogP)	1,4
Rastvorljivost^[2] (logS, log(mol/L))	-6,0
Polarna površina^[3] (PSA, Å²)	156,8

^ 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.