Kloperastin

Kloperastin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	3703-76-2^Y
ATC kod	R05DB21 (WHO)
PubChem	CID 2805
ChemSpider	2703^Y
UNII	69M5L7BXEK^Y
KEGG	D03557^Y
ChEMBL	CHEMBL415087^Y
Hemijski podaci
Formula	C₂₀H₂₄ClNO
Molarna masa	329,864
SMILES Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3
InChI InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2^Y Key:FLNXBVJLPJNOSI-UHFFFAOYSA-N^Y

Kloperastin je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 329,864 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	5,0
Rastvorljivost^[2] (logS, log(mol/L))	-6,2
Polarna površina^[3] (PSA, Å²)	12,5

^ 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.