Nizoksetin

Nizoksetin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	57226-61-6^Y
ATC kod	none
PubChem	CID 4500
ChemSpider	4344^Y
UNII	17NV064B2D^Y
KEGG	D05173^Y
ChEBI	CHEBI:73410^Y
ChEMBL	CHEMBL295467^Y
Sinonimi	LY-94939, (±)-γ-(2-Methoxyphenoxy)-N-methyl-benzenepropanamine hydrochloride
Hemijski podaci
Formula	C₁₇H₂₁NO₂
Molarna masa	271,354
SMILES CNCCC(Oc1ccccc1OC)c2ccccc2
InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3^Y Key:ITJNARMNRKSWTA-UHFFFAOYSA-N^Y

Nizoksetin je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 271,354 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	3,1
Rastvorljivost^[2] (logS, log(mol/L))	-4,6
Polarna površina^[3] (PSA, Å²)	30,5

^ 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.