Cilansetron

Cilansetron
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	120635-74-7^Y
ATC kod	A03AE03 (WHO)
PubChem	CID 6918107
ChemSpider	5293321^Y
UNII	2J6DQ1U5B5^Y
KEGG	D03495^Y
Hemijski podaci
Formula	C₂₀H₂₁N₃O
Molarna masa	319,400
SMILES Cc1nccn1C[C@H]2CCc3c(C2=O)c4cccc5CCCn3c45
InChI InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1^Y Key:NCNFDKWULDWJDS-OAHLLOKOSA-N^Y

Cilansetron je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 319,400 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	3,2
Rastvorljivost^[2] (logS, log(mol/L))	-5,8
Polarna površina^[3] (PSA, Å²)	39,8

^ 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.