PipISB : Osobine, Reference, Literatura, Spoljašnje veze Википедија

PipISB

PipISB
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 58975213
Hemijski podaci
Formula	C₂₇H₂₆FN₃O₃S
Molarna masa	491,577
SMILES Fc1ccc(CNC(=O)c2ccc(cc2)S(=O)(=O)n3cc(N4CCCCC4)c5ccccc35)cc1
InChI InChI=1S/C27H26FN3O3S/c28-22-12-8-20(9-13-22)18-29-27(32)21-10-14-23(15-11-21)35(33,34)31-19-26(30-16-4-1-5-17-30)24-6-2-3-7-25(24)31/h2-3,6-15,19H,1,4-5,16-18H2,(H,29,32)^Y Key:RXTQWWFLLRSBCM-UHFFFAOYSA-N^Y

PipISB je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 491,577 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	5,6
Rastvorljivost^[2] (logS, log(mol/L))	-7,5
Polarna površina^[3] (PSA, Å²)	79,8

^ 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.