Benfotiamin

Benfotiamin

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	22457-89-2^Y
ATC kod	A11DA03 (WHO)
PubChem	CID 3032771
ChemSpider	2297665^Y
UNII	Y92OUS2H9B^Y
ChEBI	CHEBI:41039^Y
Sinonimi	S-benzoylthiamine O-monophosphate
Hemijski podaci
Formula	C19H23N4O6PS
Molarna masa	466,448
SMILES C\C(=C(/CCOP(=O)(O)O)\SC(=O)c1ccccc1)\N(CC2=CN=C(C)NC2=N)C=O
InChI InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-^Y Key:BTNNPSLJPBRMLZ-LGMDPLHJSA-N^Y

Benfotiamin je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 466,448 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	4
Broj rotacionih veza	10
Particioni koeficijent[1] (ALogP)	0,1
Rastvorljivost[2] (logS, log(mol/L))	-2,3
Polarna površina[3] (PSA, Å^2)	187,5

Reference

1. 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. 
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. PMID 11749573. doi:10.1021/ci000392t. 
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. PMID 11020286. doi:10.1021/jm000942e. 

Literatura

• Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803. 
• Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799. 

Spoljašnje veze

• Benfotiamine

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