CAR-301,060

CAR-301,060
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 44149220
Hemijski podaci
Formula	C₂₁H₂₉NO₃
Molarna masa	343,460
SMILES C[C@@H]1[C@H](OC(=O)C(O)(C2CCCC2)c3ccccc3)C4CCN1CC4
InChI InChI=1S/C21H29NO3/c1-15-19(16-11-13-22(15)14-12-16)25-20(23)21(24,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19,24H,5-6,9-14H2,1H3/t15-,19+,21?/m1/s1^Y Key:ICYFZPARHUFDKQ-GAKLZJQJSA-N^Y

CAR-301,060 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)	3,7
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.