Tiobutabarbital
-Thiobutabarbital_Structural_Formula_V1.svg)
| |||
| Klinički podaci | |||
|---|---|---|---|
| AHFS/Drugs.com | Monografija | ||
| Identifikatori | |||
| CAS broj | 2095-57-0 | ||
| ATC kod | nije dodeljen | ||
| PubChem[1][2] | 3032373 | ||
| ChemSpider[3] | 2297366 | ||
| UNII | 2N0251U7JH 
| ||
| Hemijski podaci | |||
| Formula | C10H16N2O2S | ||
| Mol. masa | 228,311 | ||
| SMILES | eMolekuli & PubHem | ||
| |||
| Sinonimi | Thiobutabarbital, Inactin, Brevinarcon, 5-sec-Butyl-5-ethyl-2-thiobarbituric acid | ||
| Farmakoinformacioni podaci | |||
| Trudnoća | ? | ||
| Pravni status | |||
Tiobutabarbital je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 228,311 Da.
| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 5 |
| Broj donora vodonika | 2 |
| Broj rotacionih veza | 3 |
| Particioni koeficijent[4] (ALogP) | 3,7 |
| Rastvorljivost[5] (logS, log(mol/L)) | -4,0 |
| Polarna površina[6] (PSA, Å2) | 97,3 |
Tiobutabarbital sadrži stereocentar i sastoji se od dva enantiomera. Ovo je racemat, tj. Smjesa od 1: 1 ( R ) i ( S ) - oblik:[7]
| Enantiomeri Tiobutabarbita | |
|---|---|
-Thiobutabarbital_Structural_Formula_V1.svg) (R)-Form |
-Thiobutabarbital_Structural_Formula_V1.svg) (S)-Form |
- ↑ 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.
- ↑ 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.
- ↑ 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.
- ↑ 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.
- ↑ 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.
- ↑ 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.
- ↑ Šablon:RömppOnline
- Hardman JG, Limbird LE, Gilman AG. (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10 izd.). New York: McGraw-Hill. DOI:10.1036/0071422803. ISBN 0-07-135469-7.
- Thomas L. Lemke, David A. Williams, ur. (2007). Foye's Principles of Medicinal Chemistry (6 izd.). Baltimore: Lippincott Willams & Wilkins. ISBN 0-7817-6879-9.
