PNU-99,194

PNU-99,194
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	82668-33-5^Y
ATC kod	none
PubChem	CID 5626
ChemSpider	5424^Y
ChEMBL	CHEMBL16410^Y
Hemijski podaci
Formula	C₁₇H₂₇NO₂
Molarna masa	277,402
SMILES CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
InChI InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3^Y Key:UOLJKAPABHXFRE-UHFFFAOYSA-N^Y

PNU-99,194 je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 277,402 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	4,0
Rastvorljivost^[2] (logS, log(mol/L))	-4,2
Polarna površina^[3] (PSA, Å²)	21,7

^ 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.