Dioksafetil butirat

Dioksafetil butirat
Klinički podaci

Drugs.com	butyrate.html Monografija
Identifikatori
CAS broj	467-86-7^Y
ATC kod	None
PubChem	CID 48194
DrugBank	DB01475^Y
ChemSpider	43838^Y
Hemijski podaci
Formula	C₂₂H₂₇NO₃
Molarna masa	353,455
SMILES CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3^Y Key:LQGIXNQCOXNCRP-UHFFFAOYSA-N^Y

Dioksafetil butirat je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 353,455 Da.^[1]^[2]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	8
Particioni koeficijent^[3] (ALogP)	3,6
Rastvorljivost^[4] (logS, log(mol/L))	-5,0
Polarna površina^[5] (PSA, Å²)	38,8

^ 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

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.