Guacetisal

Guacetisal

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	55482-89-8^Y
ATC kod	N02BA14 (WHO)
PubChem	CID 68749
ChemSpider	61994^Y
Sinonimi	Aspirin guaiacol ester; O-Methoxyphenyl salicylate acetate
Hemijski podaci
Formula	C16H14O5
Molarna masa	286,279
SMILES COc1ccccc1OC(=O)c2ccccc2OC(=O)C
InChI InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3^Y Key:HSJFYRYGGKLQBT-UHFFFAOYSA-N^Y

Guacetisal je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 286,279 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent[1] (ALogP)	3,0
Rastvorljivost[2] (logS, log(mol/L))	-3,8
Polarna površina[3] (PSA, Å^2)	61,8

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

• Guacetisal

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