Flupirtin

Flupirtin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	56995-20-1^Y
ATC kod	N02BG07 (WHO)
PubChem	CID 53276
IUPHAR/BPS	2598
ChemSpider	48119^Y
UNII	MOH3ET196H^Y
KEGG	D07978^Y
ChEMBL	CHEMBL255044^Y
Hemijski podaci
Formula	C₁₅H₁₇FN₄O₂
Molarna masa	304,319
SMILES CCO\C(=N\C1=C(N)N\C(=N/Cc2ccc(F)cc2)\C=C1)\O
InChI InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)^Y Key:JUUFBMODXQKSTD-UHFFFAOYSA-N^Y

Flupirtin je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 304,319 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	3
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	2,0
Rastvorljivost^[2] (logS, log(mol/L))	-4,1
Polarna površina^[3] (PSA, Å²)	92,2

^ 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.