Aplaviro

Aplaviro
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	461023-63-2^Y
ATC kod	none
PubChem	CID 3001322
ChemSpider	2272720^Y
UNII	98B425P30V^Y
KEGG	D06557^Y
Hemijski podaci
Formula	C₃₃H₄₃N₃O₆
Molarna masa	577,711
SMILES CCCCN1C(=O)[C@H](N=C(O)C12CCN(Cc3ccc(Oc4ccc(cc4)C(=O)O)cc3)CC2)[C@H](O)C5CCCCC5
InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1^Y Key:GWNOTCOIYUNTQP-FQLXRVMXSA-N^Y

Aplaviro je organsko jedinjenje, koje sadrži 33 atoma ugljenika i ima molekulsku masu od 577,711 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	3
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	2,1
Rastvorljivost^[2] (logS, log(mol/L))	-6,8
Polarna površina^[3] (PSA, Å²)	122,9

^ 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.