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Alopregnanolon

Izvor: Wikipedija
Alopregnanolon
Identifikacija
CAS registarski broj516-54-1 DaY
PubChem[1][2]262961
ChemSpider[3]17216124 DaY
ChEMBL[4]CHEMBL38856 DaY
Jmol-3D slikeSlika 1

CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15-,16+,17-,18+,19+,20-,21+/m1/s1 DaY
Kod: AURFZBICLPNKBZ-NNDIAJDWSA-N DaY


InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15-,16+,17-,18+,19+,20+,21-/m1/s1

Svojstva
Molekulska formulaC21H34O2
Molarna masa318.49 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose nastandardno stanje (25 °C, 100 kPa) materijala

Infobox references

Alopregnanolon jeorgansko jedinjenje, koje sadrži 21atomugljenika i imamolekulsku masu od 318,493Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika2
Broj donora vodonika1
Broj rotacionih veza1
Particioni koeficijent[5] (ALogP)3,9
Rastvorljivost[6] (logS, log(mol/L))-5,7
Polarna površina[7] (PSA,Å2)37,3

Reference

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  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. 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
  5. 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. 
  6. 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. 
  7. 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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Vanjske veze

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Portal Hemija
Alopregnanolon naWikimedijinoj ostavi
GABAA receptor
Ultra kratkotrajni
Kratko/srednje
trajni
Dugotrajni
Negrupisani
Kratkotrajni
Intermedijerno trajni
Dugotrajni
Dialkil-fenoli
Alfa-2 adrenergički
receptor
Melatoninski receptor
Histaminski receptor &
Acetilholinski receptor
5-HT2A &
α1- adrenergički
Selektivni5-HT2A &α1-adrenergički antagonisti
GABAB receptor /
GHB receptor
GHB Tip
Oreksinski receptori
Oreksinski antagonisti
Drugi receptori/
negrupisani
Drugi
Izvor:https://sh.wikipedia.org/w/index.php?title=Alopregnanolon&oldid=42276139
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