PNU-181731

PNU-181731
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	364344-56-9^Y
ATC kod	None
PubChem	CID 9794092
Hemijski podaci
Formula	C₁₂H₁₄N₂
Molarna masa	186,253
SMILES C1Cc2cc3ccccc3n2CCN1
InChI InChI=1S/C12H14N2/c1-2-4-12-10(3-1)9-11-5-6-13-7-8-14(11)12/h1-4,9,13H,5-8H2^Y Key:XORPZYQOYUSNCQ-UHFFFAOYSA-N^Y

PNU-181731 je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 186,253 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	1
Broj rotacionih veza	0
Particioni koeficijent^[1] (ALogP)	2,0
Rastvorljivost^[2] (logS, log(mol/L))	-3,4
Polarna površina^[3] (PSA, Å²)	17,0

^ 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.