Sivelestat

Sivelestat
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	127373-66-4^Y
ATC kod	none
PubChem	CID 107706
ChemSpider	96875^Y
UNII	DWI62G0P59^Y
KEGG	D03788^Y
ChEMBL	CHEMBL76688^Y
Hemijski podaci
Formula	C₂₀H₂₂N₂O₇S
Molarna masa	434,463
SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2\C(=N\CC(=O)O)\O
InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)^Y Key:BTGNGJJLZOIYID-UHFFFAOYSA-N^Y

Sivelestat je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 434,463 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	3
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	3,0
Rastvorljivost^[2] (logS, log(mol/L))	-5,3
Polarna površina^[3] (PSA, Å²)	150,7

^ 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.