Simondsin

Simondsin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	51771-52-9^Y
ATC kod	none
PubChem	CID 6437384
Hemijski podaci
Formula	C₁₆H₂₅NO₉
Molarna masa	375,371
SMILES CO[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C#N)\[C@H](O)[C@H]1OC
InChI InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1^Y Key:KURSRHBVYUACKS-XGYNEUJOSA-N^Y

Simondsin je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 375,371 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	10
Broj donora vodonika	5
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	-2,6
Rastvorljivost^[2] (logS, log(mol/L))	-1,1
Polarna površina^[3] (PSA, Å²)	161,8

^ 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.