Desmetilsertralin

Desmetilsertralin

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	87857-41-8^Y
ATC kod	none
PubChem	CID 114743
ChemSpider	102729^Y
Hemijski podaci
Formula	C16H15Cl2N
Molarna masa	292,203
SMILES N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
InChI InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1^Y Key:SRPXSILJHWNFMK-ZBEGNZNMSA-N^Y

Desmetilsertralin je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 292,203 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	1
Broj rotacionih veza	1
Particioni koeficijent[1] (ALogP)	4,6
Rastvorljivost[2] (logS, log(mol/L))	-6,3
Polarna površina[3] (PSA, Å^2)	26,0

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

• Desmethylsertraline