Tolgabid

Tolgabid
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	86914-11-6^Y
ATC kod	none
PubChem	CID 5748792
ChemSpider	4678139^Y
UNII	0L55QF645F^Y
KEGG	D06181^Y
Hemijski podaci
Formula	C₁₈H₁₈Cl₂N₂O₂
Molarna masa	365,254
SMILES CC1=CC(=C\C(=C(\NCCCC(=O)N)/c2ccc(Cl)cc2)\C1=O)Cl
InChI InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,22H,2-3,8H2,1H3,(H2,21,23)/b17-15-^Y Key:SOKTYCGXWGIOCB-ICFOKQHNSA-N^Y

Tolgabid je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 365,254 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	2,9
Rastvorljivost^[2] (logS, log(mol/L))	-5,9
Polarna površina^[3] (PSA, Å²)	72,2

^ 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.