Etotoin

Etotoin
Klinički podaci

Prodajno ime	Accenon, Peganone, Pegoanone
Drugs.com	Monografija
Način primene	Oralno
Farmakokinetički podaci
Poluvreme eliminacije	3 - 9 h

Identifikatori
CAS broj	86-35-1^Y
ATC kod	N03AB01 (WHO)
PubChem	CID 3292
DrugBank	DB00754^Y
ChemSpider	3176^Y
KEGG	C07839^Y
ChEBI	CHEBI:4888^Y
ChEMBL	CHEMBL1095^Y
Hemijski podaci
Formula	C₁₁H₁₂N₂O₂
Molarna masa	204,225
SMILES CCN1C(=O)NC(C1=O)C1=CC=CC=C1
InChI InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)^Y Key:SZQIFWWUIBRPBZ-UHFFFAOYSA-N^Y

Fizički podaci
Tačka topljenja	94 °C (201 °F)

Etotoin je organsko jedinjenje, koje sadrži 11 atoma ugljenika i ima molekulsku masu od 204,225 Da.^[1]^[2]^[3]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[4] (ALogP)	1,1
Rastvorljivost^[5] (logS, log(mol/L))	-1,9
Polarna površina^[6] (PSA, Å²)	49,4

Reference

^ SCHWADE ED, RICHARDS RK, EVERETT GM: Peganone, a new antiepileptic drug. Dis Nerv Syst. 1956 May;17(5):155-8. PMID 13317788
^ Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035—41. PMC 3013709 . PMID 21059682. doi:10.1093/nar/gkq1126. уреди
^ David S. Wishart; Craig Knox; An Chi Guo; Dean Cheng; Savita Shrivastava; Dan Tzur; Bijaya Gautam; Murtaza Hassanali (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research. 36 (Database issue): D901—6. PMC 2238889 . PMID 18048412. doi:10.1093/nar/gkm958. уреди
^ 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. уреди
^ 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. уреди

Literatura

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.