PAC-1

PAC-1
Klinički podaci
AHFS/Drugs.com Monografija
Identifikatori
CAS broj 315183-21-2
ATC kod nije dodeljen
PubChem[1][2] 1185541
ChemSpider[3] 12272376
UNII 9LIS8N0B2C DaY
Hemijski podaci
Formula C23H28N4O2 
Mol. masa 392,494
SMILES eMolekuli & PubHem
Farmakoinformacioni podaci
Trudnoća ?
Pravni status

PAC-1 je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 392,494 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 6
Broj donora vodonika 2
Broj rotacionih veza 8
Particioni koeficijent[4] (ALogP) 4,0
Rastvorljivost[5] (logS, log(mol/L)) -5,1
Polarna površina[6] (PSA, Å2) 71,7

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. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  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. ↑ 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
  4. ↑ 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. 
  5. ↑ 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. 
  6. ↑ 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

Vanjske veze

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