Vesnarinon

Vesnarinon

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	81840-15-5^Y
ATC kod	none
PubChem	CID 5663
UNII	5COW40EV8M^Y
ChEMBL	CHEMBL17423^Y
Hemijski podaci
Formula	C22H25N3O4
Molarna masa	395,452
SMILES COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3
InChI InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)^Y Key:ZVNYJIZDIRKMBF-UHFFFAOYSA-N^Y

Vesnarinon je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 395,452 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	4
Particioni koeficijent[1] (ALogP)	2,3
Rastvorljivost[2] (logS, log(mol/L))	-3,5
Polarna površina[3] (PSA, Å^2)	71,1

Reference

1. 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. 
2. 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. 
3. 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. 

Literatura

• 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. 

Spoljašnje veze

• Vesnarinone