BU-LAD

BU-LAD

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	96930-87-9^Y
ATC kod	None
PubChem	CID 44457782
ChemSpider	21106266^Y
ChEMBL	CHEMBL22520^Y
Sinonimi	BU-LAD, 6-butyl-6-nor-Lysergic acid diethylamide
Hemijski podaci
Formula	C23H31N3O
Molarna masa	365,512
SMILES CCCCN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N(CC)CC
InChI InChI=1S/C23H31N3O/c1-4-7-11-26-15-17(23(27)25(5-2)6-3)12-19-18-9-8-10-20-22(18)16(14-24-20)13-21(19)26/h8-10,12,14,17,21,24H,4-7,11,13,15H2,1-3H3/t17-,21-/m1/s1^Y Key:VTVHSIXDKKKTMT-DYESRHJHSA-N^Y

BU-LAD je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 365,512 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent[1] (ALogP)	3,9
Rastvorljivost[2] (logS, log(mol/L))	-4,8
Polarna površina[3] (PSA, Å^2)	39,3

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

• BU-LAD