Demekolcin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Demekolcin

Demekolcin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	477-30-5^Y
ATC kod	L01CC01 (WHO)
PubChem	CID 2832
ChemSpider	191135^Y
UNII	Z01IVE25KI^Y
ChEMBL	CHEMBL312862^Y
Hemijski podaci
Formula	C₂₁H₂₅NO₅
Molarna masa	371,427
SMILES CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1^Y Key:NNJPGOLRFBJNIW-HNNXBMFYSA-N^Y

Demekolcin je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 371,427 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	2,5
Rastvorljivost^[2] (logS, log(mol/L))	-4,5
Polarna površina^[3] (PSA, Å²)	66,0

^ 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.