Ciklobendazol

Ciklobendazol
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	31431-43-3^Y
ATC kod	P02CA04 (WHO)
PubChem	CID 35803
ChemSpider	32933^Y
UNII	JF3KQ40J31^Y
KEGG	D03623^Y
Hemijski podaci
Formula	C₁₃H₁₃N₃O₃
Molarna masa	259,261
SMILES CO\C(=N\c1nc2ccc(cc2[nH]1)C(=O)C3CC3)\O
InChI InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)^Y Key:OXLKOMYHDYVIDM-UHFFFAOYSA-N^Y

Ciklobendazol je organsko jedinjenje, koje sadrži 13 atoma ugljenika i ima molekulsku masu od 259,261 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,8
Rastvorljivost^[2] (logS, log(mol/L))	-2,9
Polarna površina^[3] (PSA, Å²)	87,6

^ 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.