Etoheptazin

Etoheptazin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	77-15-6^Y
ATC kod	none
PubChem	CID 6469
ChemSpider	6225^Y
UNII	3A4G3A848U^Y
ChEMBL	CHEMBL170797^Y
Sinonimi	Zactane
Hemijski podaci
Formula	C₁₆H₂₃NO₂
Molarna masa	261,359
SMILES CCOC(=O)C1(CCCN(C)CC1)c2ccccc2
InChI InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3^Y Key:WGJHHMKQBWSQIY-UHFFFAOYSA-N^Y

Etoheptazin je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 261,359 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,9
Rastvorljivost^[2] (logS, log(mol/L))	-3,4
Polarna površina^[3] (PSA, Å²)	29,5

^ 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.