Ro5-2904

Ro5-2904
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	2285-16-7^Y
ATC kod	none
PubChem	CID 16795
Hemijski podaci
Formula	C₁₆H₁₁F₃N₂O
Molarna masa	304,267
SMILES FC(F)(F)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1
InChI InChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)^Y Key:UUBMOUNXQFMBQF-UHFFFAOYSA-N^Y

Ro5-2904 je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 304,267 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	3,2
Rastvorljivost^[2] (logS, log(mol/L))	-5,4
Polarna površina^[3] (PSA, Å²)	41,5

^ 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.