Centalun

Centalun

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	2033-94-5^Y
ATC kod	none
PubChem	CID 16252
ChemSpider	15421^Y
Hemijski podaci
Formula	C11H12O2
Molarna masa	176,212
SMILES CC(O)(C#C)C(O)c1ccccc1
InChI InChI=1S/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3^Y Key:GQOXDWHRXDPZJK-UHFFFAOYSA-N^Y

Centalun je organsko jedinjenje, koje sadrži 11 atoma ugljenika i ima molekulsku masu od 176,212 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	2
Broj rotacionih veza	2
Particioni koeficijent[1] (ALogP)	2,1
Rastvorljivost[2] (logS, log(mol/L))	-1,7
Polarna površina[3] (PSA, Å^2)	40,5

Reference

1. 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. 
2. 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. 
3. 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. 

Literatura

• 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. 

Spoljašnje veze

• Centalun