BD1031

BD1031
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	150208-44-9^Y
ATC kod	None
ChemSpider	23166168^Y
Hemijski podaci
Formula	C₁₅H₂₀Cl₂N₂
Molarna masa	299,239
SMILES Clc1ccc(CCN2CCN3CCC[C@@H]3C2)cc1Cl
InChI InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m1/s1^Y Key:IGVDQXLOMXGWKN-CYBMUJFWSA-N^Y

BD1031 je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 299,239 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	4,0
Rastvorljivost^[2] (logS, log(mol/L))	-3,9
Polarna površina^[3] (PSA, Å²)	6,5

^ 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.