O-2050 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

O-2050

O-2050
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 16102146
Hemijski podaci
Formula	C₂₃H₃₁NO₄S
Molarna masa	417,562
SMILES CC1=CCC2C(C1)c3c(O)cc(CC#CCCCNS(=O)(=O)C)cc3OC2(C)C
InChI InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3^Y Key:DJTGGIYZQHHLGJ-UHFFFAOYSA-N^Y

O-2050 je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 417,562 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	4,5
Rastvorljivost^[2] (logS, log(mol/L))	-6,7
Polarna površina^[3] (PSA, Å²)	84,0

^ 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.
^ 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.
^ 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.

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.