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APINACA

APINACA
Klinički podaci
AHFS/Drugs.com Monografija
Identifikatori
CAS broj 1345973-53-6
ATC kod nije dodeljen
Hemijski podaci
Formula C23H31N3O 
Mol. masa 365,512
SMILES eMolekuli & PubHem
Farmakoinformacioni podaci
Trudnoća ?
Pravni status

APINACA je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 365,512 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 2
Broj donora vodonika 1
Broj rotacionih veza 6
Particioni koeficijent[1] (ALogP) 5,2
Rastvorljivost[2] (logS, log(mol/L)) -6,8
Polarna površina[3] (PSA, Å2) 46,9

Reference

  1. ↑ 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. 
  2. ↑ 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. 
  3. ↑ 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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