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Tripelenamin

Tripelenamin
Klinički podaci
Prodajno imeBenzoxale, Cizaron, Dehistin, Pbz-Sr
Drugs.comMonografija
Način primenetopikalno
Identifikatori
CAS broj91-81-6 ДаY
ATC kodD04AA04 (WHO), R06AC04
PubChemCID 5587
DrugBankDB00792 ДаY
ChemSpider5385 ДаY
KEGGC07180 ДаY
ChEMBLCHEMBL1241 ДаY
Hemijski podaci
FormulaC16H21N3
Molarna masa255,358
  • CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1
  • InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 ДаY
  • Key:UFLGIAIHIAPJJC-UHFFFAOYSA-N ДаY

Tripelenamin je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 255,358 Da.[1][2]

Osobine

Osobina Vrednost
Broj akceptora vodonika 3
Broj donora vodonika 0
Broj rotacionih veza 6
Particioni koeficijent[3] (ALogP) 3,1
Rastvorljivost[4] (logS, log(mol/L)) -3,1
Polarna površina[5] (PSA, Å2) 19,4

Reference

  1. ^ 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 AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035—41. PMC 3013709 Слободан приступ. PMID 21059682. doi:10.1093/nar/gkq1126. 
  2. ^ David S. Wishart; Craig Knox; An Chi Guo; Dean Cheng; Savita Shrivastava; Dan Tzur; Bijaya Gautam; Murtaza Hassanali (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research. 36 (Database issue): D901—6. PMC 2238889 Слободан приступ. PMID 18048412. doi:10.1093/nar/gkm958. 
  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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