Almoksaton

Almoksaton
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	84145-89-1^Y
ATC kod	none
PubChem	CID 172287
ChemSpider	150582^Y
UNII	85V47MCE4Z^Y
Hemijski podaci
Formula	C₁₈H₁₉ClN₂O₃
Molarna masa	346,808
SMILES CNC[C@@H]1CN(C(=O)O1)c2ccc(OCc3cccc(Cl)c3)cc2
InChI InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1^Y Key:KYXSTSXVEXKFJI-QGZVFWFLSA-N^Y

Almoksaton je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 346,808 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	3,5
Rastvorljivost^[2] (logS, log(mol/L))	-4,5
Polarna površina^[3] (PSA, Å²)	50,8

^ 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.