Gedokarnil

Gedokarnil

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	109623-97-4^Y
ATC kod	N05BX02 (WHO)
PubChem	CID 219095
ChemSpider	189915^Y
UNII	BWP53NPW3F^Y
KEGG	D07319^Y
Sinonimi	propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[5,4-b]indole-3-carboxylate
Hemijski podaci
Formula	C23H21ClN2O4
Molarna masa	424,877
SMILES COCc1c(ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12)C(=O)OC(C)C
InChI InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3^Y Key:SLYDYLLJUXFULK-UHFFFAOYSA-N^Y

Gedokarnil je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 424,877 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent[1] (ALogP)	5,2
Rastvorljivost[2] (logS, log(mol/L))	-7,0
Polarna površina[3] (PSA, Å^2)	73,4

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

• Gedocarnil

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