Plekonaril

Plekonaril
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	153168-05-9^Y
ATC kod	J05AX06 (WHO)
PubChem	CID 1684
ChemSpider	1621^Y
UNII	9H4570Q89D^Y
ChEMBL	CHEMBL29609^Y
Hemijski podaci
Formula	C₁₈H₁₈F₃N₃O₃
Molarna masa	381,349
SMILES Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3^Y Key:KQOXLKOJHVFTRN-UHFFFAOYSA-N^Y

Plekonaril je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 381,349 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	4,5
Rastvorljivost^[2] (logS, log(mol/L))	-7,1
Polarna površina^[3] (PSA, Å²)	74,2

^ 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.