Benaktizin

Benaktizin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	302-40-9^Y
ATC kod	none
PubChem	CID 9330
ChemSpider	8966^Y
UNII	595EG71R3F^Y
KEGG	D07498^Y
ChEMBL	CHEMBL70352^Y
Hemijski podaci
Formula	C₂₀H₂₅NO₃
Molarna masa	327,417
SMILES CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2
InChI InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3^Y Key:IVQOFBKHQCTVQV-UHFFFAOYSA-N^Y

Benaktizin je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 327,417 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	3,5
Rastvorljivost^[2] (logS, log(mol/L))	-4,3
Polarna površina^[3] (PSA, Å²)	49,8

^ 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.