Kalcijum glubionat

Kalcijum glubionat
Klinički podaci

Drugs.com	glubionate.html Monografija
Identifikatori
CAS broj	12569-38-9^Y
ATC kod	A12AA02 (WHO)
PubChem	CID 64776
ChemSpider	58310^Y
UNII	3CF7K0SD0Q^Y
Hemijski podaci
Formula	C₁₈H₃₂CaO₁₉
Molarna masa	592,513
SMILES [Ca+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)[O-]
InChI InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;/m11./s1^Y Key:YPCRNBPOUVJVMU-LCGAVOCYSA-L^Y

Kalcijum glubionat je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 592,513 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	19
Broj donora vodonika	13
Broj rotacionih veza	13
Particioni koeficijent^[1] (ALogP)	-10,3
Rastvorljivost^[2] (logS, log(mol/L))	-1,1
Polarna površina^[3] (PSA, Å²)	428,8

^ 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.