Melitracen

Melitracen
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	5118-29-6^Y
ATC kod	N06AA14 (WHO)
PubChem	CID 25382
ChemSpider	23697^Y
UNII	Q7T0Y1109Z^Y
KEGG	D08171^Y
ChEMBL	CHEMBL110094^Y
Hemijski podaci
Formula	C₂₁H₂₅N
Molarna masa	291,430
SMILES CN(C)CCC=C1c2ccccc2C(C)(C)c3ccccc13
InChI InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3^Y Key:GWWLWDURRGNSRS-UHFFFAOYSA-N^Y

Melitracen je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 291,430 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	0
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	4,8
Rastvorljivost^[2] (logS, log(mol/L))	-6,4
Polarna površina^[3] (PSA, Å²)	3,2

^ 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.