Gadoterinska kiselina

Gadoterinska kiselina
Klinički podaci

Drugs.com	acid.html Monografija
Identifikatori
CAS broj	72573-82-1^Y
ATC kod	V08CA02 (WHO)
PubChem	CID 3085828
UNII	QVF9Y6955W^Y
KEGG	D08007^Y
Hemijski podaci
Formula	C₁₆H₂₈GdN₄O₈
Molarna masa	561,666
SMILES [Gd+3].OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChI InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3^Y Key:GFSTXYOTEVLASN-UHFFFAOYSA-N^Y

Gadoterinska kiselina je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 561,666 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	4
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	-13,7
Rastvorljivost^[2] (logS, log(mol/L))	2,3
Polarna površina^[3] (PSA, Å²)	212,4

^ 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.