Etacizin

Etacizin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	33414-33-4^Y
ATC kod	C01BC09 (WHO)
PubChem	CID 107841
ChemSpider	96982^Y
UNII	FE5SPV1Z6G^Y
Hemijski podaci
Formula	C₂₂H₂₇N₃O₃S
Molarna masa	413,533
SMILES CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN(CC)CC)c2c1
InChI InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)^Y Key:PQXGNJKJMFUPPM-UHFFFAOYSA-N^Y

Etacizin je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 413,533 Da.

Osobine

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

^ 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.