Deksoksadrol : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Deksoksadrol

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	6495-46-1^Y
ATC kod	none
PubChem	CID 3034023
ChemSpider	2298576^Y
ChEMBL	CHEMBL1165411^Y
Hemijski podaci
Formula	C₂₀H₂₃NO₂
Molarna masa	309,402
SMILES C1CC[C@H](NC1)[C@H]2COC(O2)(c3ccccc3)c4ccccc4
InChI InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1^Y Key:HGKAMARNFGKMLC-RBUKOAKNSA-N^Y

Deksoksadrol

Klinički podaci

Drugs.com

Monografija

Identifikatori

6495-46-1^Y

none

PubChem

CID 3034023

ChemSpider

2298576^Y

ChEMBL

CHEMBL1165411^Y

Hemijski podaci

C₂₀H₂₃NO₂

309,402

SMILES

InChI

InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1^Y
Key:HGKAMARNFGKMLC-RBUKOAKNSA-N^Y

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	3,7
Rastvorljivost^[2] (logS, log(mol/L))	-5,1
Polarna površina^[3] (PSA, Å²)	30,5

Osobina

Vrednost

Particioni koeficijent^[1] (ALogP)

3,7

Rastvorljivost^[2] (logS, log(mol/L))

-5,1

Polarna površina^[3] (PSA, Å²)

30,5

Reference

^ 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.

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.