Tiksokortol

Tiksokortol

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	61951-99-3^Y
ATC kod	A07EA05 (WHO) R01AD07
PubChem	CID 162955
ChemSpider	143053^Y
UNII	ZX3KEK657Z^Y
KEGG	D08610^Y
Sinonimi	(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-mercaptoacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
Hemijski podaci
Formula	C21H30O4S
Molarna masa	378,526
SMILES C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@@](O)(C(=O)CS)[C@]4(C)C[C@H](O)[C@H]23
InChI InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19+,20+,21+/m0/s1^Y Key:YWDBSCORAARPPF-WXXAPDNRSA-N^Y

Tiksokortol je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 378,526 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	3
Broj rotacionih veza	2
Particioni koeficijent[1] (ALogP)	2,3
Rastvorljivost[2] (logS, log(mol/L))	-2,9
Polarna površina[3] (PSA, Å^2)	113,4

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

• Tixocortol

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