7-PET

7-PET
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	13965-63-4^Y
ATC kod	None
PubChem	CID 203125
ChemSpider	21106246^Y
Hemijski podaci
Formula	C₃₁H₃₉NO₄
Molarna masa	489,646
SMILES COc1ccc2C[C@H]3N(C)CC[C@]45C(Oc1c24)[C@@]6(CC[C@]35CC6C(C)(O)CCc7ccccc7)OC
InChI InChI=1S/C31H39NO4/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,23-24,27,33H,12-19H2,1-4H3/t23?,24-,27?,28?,29+,30-,31+/m1/s1^Y Key:CSZMZMPPNJFGRW-PRRJGGONSA-N^Y

7-PET je organsko jedinjenje, koje sadrži 31 atom ugljenika i ima molekulsku masu od 489,646 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,2
Rastvorljivost^[2] (logS, log(mol/L))	-6,8
Polarna površina^[3] (PSA, Å²)	51,2

^ 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.