Bemesetron

Bemesetron

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	40796-97-2^Y
ATC kod	none
PubChem	CID 671690
ChemSpider	10498629^Y
UNII	O98T3677PA^Y
ChEMBL	CHEMBL376379^Y
Hemijski podaci
Formula	C15H17Cl2NO2
Molarna masa	314,207
SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c3cc(Cl)cc(Cl)c3
InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+^Y Key:MNJNPLVXBISNSX-WDNDVIMCSA-N^Y

Bemesetron je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 314,207 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	3
Particioni koeficijent[1] (ALogP)	3,6
Rastvorljivost[2] (logS, log(mol/L))	-4,0
Polarna površina[3] (PSA, Å^2)	29,5

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

• Bemesetron