Klemizol

Klemizol
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	442-52-4^Y
ATC kod	none
PubChem	CID 2782
ChemSpider	2680^Y
UNII	T97CB3796L^Y
ChEBI	CHEBI:52140^Y
ChEMBL	CHEMBL1407943^Y
Hemijski podaci
Formula	C₁₉H₂₀ClN₃
Molarna masa	325,835
SMILES Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1
InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2^Y Key:CJXAEXPPLWQRFR-UHFFFAOYSA-N^Y

Klemizol je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 325,835 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	4,5
Rastvorljivost^[2] (logS, log(mol/L))	-5,9
Polarna površina^[3] (PSA, Å²)	21,1

^ 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.