Emetin

Emetin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	483-18-1^Y
ATC kod	P01AX02 (WHO) QP51AX02
PubChem	CID 10219
ChemSpider	9802^Y
UNII	X8D5EPO80M^Y
KEGG	C09421^Y
ChEBI	CHEBI:4781^Y
ChEMBL	CHEMBL50588^Y
Hemijski podaci
Formula	C₂₉H₄₀N₂O₄
Molarna masa	480,639
SMILES CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45
InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1^Y Key:AUVVAXYIELKVAI-CKBKHPSWSA-N^Y

Emetin je organsko jedinjenje, koje sadrži 29 atoma ugljenika i ima molekulsku masu od 480,639 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	4,9
Rastvorljivost^[2] (logS, log(mol/L))	-7,0
Polarna površina^[3] (PSA, Å²)	52,2

^ 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.