Hemin

Hemin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	16009-13-5^Y
ATC kod	B06AB01 (WHO)
PubChem	CID 5318002
ChemSpider	21160444^Y
UNII	743LRP9S7N^Y
ChEMBL	CHEMBL1628226^Y
Hemijski podaci
Formula	C₃₄H₃₂ClFeN₄O₄
Molarna masa	651,940
SMILES Cl.[Fe+3].CC1=C(C=C)c2cc3[nH]c(cc4nc(cc5nc(cc1[n-]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C=C)c3C
InChI InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;^Y Key:BTIJJDXEELBZFS-HXFTUNQESA-K^Y

Hemin je organsko jedinjenje, koje sadrži 34 atoma ugljenika i ima molekulsku masu od 651,940 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	1
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	5,7
Rastvorljivost^[2] (logS, log(mol/L))	-9,4
Polarna površina^[3] (PSA, Å²)	186,2

^ 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.