Halofuginon

Halofuginon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	55837-20-2^Y
ATCvet kod	QP51AX08 (WHO)
PubChem	CID 400772
ChemSpider	355164^Y
UNII	L31MM1385E^Y
ChEMBL	CHEMBL1199540^Y
Hemijski podaci
Formula	C₁₆H₁₇BrClN₃O₃
Molarna masa	414,681
SMILES O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
InChI InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1^Y Key:LVASCWIMLIKXLA-LSDHHAIUSA-N^Y

Halofuginon je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 414,681 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	1,6
Rastvorljivost^[2] (logS, log(mol/L))	-4,6
Polarna površina^[3] (PSA, Å²)	82,0

^ 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.