Ranirestat

Ranirestat
Identifikacija
3D model (Jmol)
UNII
  • Fc1cc(Br)ccc1CN2C(=O)c3cccn3C4(CC(=O)NC4=O)C2=O
Svojstva
C17H11BrFN3O4
Molarna masa 420,189
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

Ranirestat je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 420,189 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 4
Broj donora vodonika 1
Broj rotacionih veza 2
Particioni koeficijent[3] (ALogP) 1,9
Rastvorljivost[4] (logS, log(mol/L)) -4,6
Polarna površina[5] (PSA, Å2) 88,5

Reference

  1. ^ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today. 15 (23-24): 1052—7. PMID 20970519. doi:10.1016/j.drudis.2010.10.003.  уреди
  2. ^ Evan E. Bolton; Yanli Wang; Paul A. Thiessen; Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry. 4: 217—241. doi:10.1016/S1574-1400(08)00012-1. 
  3. ^ 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. 
  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. PMID 11749573. doi:10.1021/ci000392t. 
  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. PMID 11020286. doi:10.1021/jm000942e. 

Literatura

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