CAR-226,086

CAR-226,086
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	64471-85-8^Y
ATC kod	None
PubChem	CID 3049107
Hemijski podaci
Formula	C₂₁H₂₉NO₃
Molarna masa	343,460
SMILES CN1[C@@H]2CC[C@H](OC(=O)[C@@](O)(C3CCCC3)c4ccccc4)[C@H]1CC2
InChI InChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18+,19-,21-/m0/s1^Y Key:LZCYWXGWYVKLRQ-JTJHWIPRSA-N^Y

CAR-226,086 je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 343,460 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	3,9
Rastvorljivost^[2] (logS, log(mol/L))	-3,8
Polarna površina^[3] (PSA, Å²)	49,8

^ 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.