Difilin

Difilin
Klinički podaci
Prodajno ime	Afi-Phyllin, Aristophyllin, Asthmolysin, Astrophyllin
Drugs.com	Monografija
Način primene	Oralno
Farmakokinetički podaci
Poluvreme eliminacije	2 h
Izlučivanje	Renalno
Identifikatori
CAS broj	479-18-5
ATC kod	R03DA01 (WHO)
PubChem	CID 3182
DrugBank	DB00651
ChemSpider	3070
KEGG	C07819
ChEBI	CHEBI:4728
ChEMBL	CHEMBL1752
Hemijski podaci
Formula	C10H14N4O4
Molarna masa	254,243
	SMILES CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O; ;
	InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 ; Key:KSCFJBIXMNOVSH-UHFFFAOYSA-N ;
Fizički podaci
Tačka topljenja	1.615 °C (2.939 °F)

Difilin je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 254,243 Da.^[1]^[2]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	3
Particioni koeficijent^[3] (ALogP)	-1,2
Rastvorljivost^[4] (logS, log(mol/L))	-0,3
Polarna površina^[5] (PSA, Å²)	98,9

Reference

^ Knox, C.; Law, V.; Jewison, T.; Liu, P.; Ly, S.; Frolkis, A.; Pon, A.; Banco, K.; Mak, C.; Neveu, V.; Djoumbou, Y.; Eisner, R.; Guo, A. C.; Wishart, D. S. (2011). „DrugBank 3.0: A comprehensive resource for 'Omics' research on drugs”. Nucleic Acids Research. 39 (Database issue): D1035—D1041. PMC 3013709 . PMID 21059682. doi:10.1093/nar/gkq1126.
^ Wishart, David S.; Knox, Craig; Guo, An Chi; Cheng, Dean; Shrivastava, Savita; Tzur, Dan; Gautam, Bijaya; Hassanali, Murtaza (2008). „DrugBank: A knowledgebase for drugs, drug actions and drug targets”. Nucleic Acids Research. 36 (Database issue): D901—D906. PMC 2238889 . PMID 18048412. doi:10.1093/nar/gkm958.
^ Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”. The Journal of Physical Chemistry A. 102 (21): 3762—3772. Bibcode:1998JPCA..102.3762G. doi:10.1021/jp980230o.
^ Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Journal of Chemical Information and Computer Sciences. 41 (6): 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”. Journal of Medicinal Chemistry. 43 (20): 3714—3717. PMID 11020286. doi:10.1021/jm000942e.