Piroheptin

Piroheptin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	16378-22-6^Y
ATC kod	none
PubChem	CID 4854
UNII	AR6Y753ARL^Y
KEGG	D01231^Y
Hemijski podaci
Formula	C₂₂H₂₅N
Molarna masa	303,441
SMILES CCN1CCC(=C2c3ccccc3CCc4ccccc24)C1C
InChI InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3^Y Key:NKJQZSDCCLDOQH-UHFFFAOYSA-N^Y

Piroheptin je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 303,441 Da.

Osobine

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

^ 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.