Gadobenska kiselina

Gadobenska kiselina
Klinički podaci

Drugs.com	acid.html Monografija
Identifikatori
CAS broj	113662-23-0^Y
ATC kod	V08CA08 (WHO)
PubChem	CID 105124
DrugBank	DB00996^Y
ChemSpider	94843^Y
UNII	15G12L5X8K^Y
KEGG	D08018^Y
ChEMBL	CHEMBL1200571^Y
Hemijski podaci
Formula	C₂₂H₂₈GdN₃O₁₁
Molarna masa	667,721
SMILES [Gd+3].OC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(COCc1ccccc1)C(=O)O
InChI InChI=1S/C22H31N3O11.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3^Y Key:MXZROTBGJUUXID-UHFFFAOYSA-K^Y

Gadobenska kiselina je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 667,721 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	2
Broj rotacionih veza	20
Particioni koeficijent^[1] (ALogP)	-10,9
Rastvorljivost^[2] (logS, log(mol/L))	-0,7
Polarna površina^[3] (PSA, Å²)	264,2

^ 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.