Hematoporfirin

Hematoporfirin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	14459-29-1^Y
ATC kod	none
PubChem	CID 11103
ChemSpider	10632^Y
UNII	HBT6M5H379^Y
ChEMBL	CHEMBL317840^Y
Hemijski podaci
Formula	C₃₄H₃₈N₄O₆
Molarna masa	598,689
SMILES CC(O)C1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C(C)O
InChI InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-^Y Key:KFKRXESVMDBTNQ-AMPAVEGJSA-N^Y

Hematoporfirin je organsko jedinjenje, koje sadrži 34 atoma ugljenika i ima molekulsku masu od 598,689 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	6
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	7,0
Rastvorljivost^[2] (logS, log(mol/L))	-8,5
Polarna površina^[3] (PSA, Å²)	172,4

^ 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.