Rupatadin

Rupatadin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	158876-82-5^Y
ATC kod	R06AX28 (WHO)
PubChem	CID 133017
ChemSpider	117388^Y
UNII	2AE8M83G3E^Y
ChEMBL	CHEMBL91397^Y
Hemijski podaci
Formula	C₂₆H₂₆ClN₃
Molarna masa	415,958
SMILES Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc5cccnc35)CC2)c1
InChI InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3^Y Key:WUZYKBABMWJHDL-UHFFFAOYSA-N^Y

Rupatadin je organsko jedinjenje, koje sadrži 26 atoma ugljenika i ima molekulsku masu od 415,958 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	5,7
Rastvorljivost^[2] (logS, log(mol/L))	-8,0
Polarna površina^[3] (PSA, Å²)	29,0

^ 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.