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AL-34662

Izvor: Wikipedija
AL-34662
Klinički podaci
AHFS/Drugs.com Monografija
Identifikatori
CAS broj 210580-75-9
ATC kod nije dodeljen
ChemSpider[1] 21467821
ChEMBL[2] CHEMBL371300 DaY
Hemijski podaci
Formula C10H13N3O 
Mol. masa 191,230
SMILES eMolekuli & PubHem
Fizički podaci
Tačka topljenja 170 °C (338 °F)
Farmakoinformacioni podaci
Trudnoća ?
Pravni status

AL-34662 je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 191,230 Da.

Osobine

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Osobina Vrednost
Broj akceptora vodonika 3
Broj donora vodonika 2
Broj rotacionih veza 2
Particioni koeficijent[3] (ALogP) 1,0
Rastvorljivost[4] (logS, log(mol/L)) -2,1
Polarna površina[5] (PSA, Å2) 64,1

Reference

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  1. Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  2. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”. Nucleic Acids Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594.  edit
  3. Ghose, A.K., Viswanadhan V.N., and 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. 
  4. 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. DOI:10.1021/ci000392t. PMID 11749573. 
  5. 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. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

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Spoljašnje veze

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