Etoksadrol

Etoksadrol
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	28189-85-7^Y
ATC kod	none
PubChem	CID 19324
ChemSpider	16735807^Y
UNII	SIQ2UWR01K^Y
ChEMBL	CHEMBL305904^Y
Hemijski podaci
Formula	C₁₆H₂₃NO₂
Molarna masa	261,359
SMILES CC[C@]1(OC[C@@H](O1)[C@@H]2CCCCN2)c3ccccc3
InChI InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15+,16+/m0/s1^Y Key:INOYCBNLWYEPSB-ARFHVFGLSA-N^Y

Etoksadrol 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	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	2,7
Rastvorljivost^[2] (logS, log(mol/L))	-3,8
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.