Acemetacin

Acemetacin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	53164-05-9^Y
ATC kod	M01AB11 (WHO)
PubChem	CID 1981
ChemSpider	1904^Y
UNII	5V141XK28X^Y
KEGG	D01582^Y
ChEBI	CHEBI:31162^Y
ChEMBL	CHEMBL189171^Y
Hemijski podaci
Formula	C₂₁H₁₈ClNO₆
Molarna masa	415,824
SMILES COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3
InChI InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)^Y Key:FSQKKOOTNAMONP-UHFFFAOYSA-N^Y

Acemetacin je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 415,824 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	3,9
Rastvorljivost^[2] (logS, log(mol/L))	-6,0
Polarna površina^[3] (PSA, Å²)	94,8

^ 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.