E-4031
 | |
| Klinički podaci | |
|---|---|
| Drugs.com | Monografija |
| Identifikatori | |
| CAS broj | 113558-89-7  |
| PubChem | CID 3185 |
| Sinonimi | (1-[2-(6-methyl-2-pyridyl)ethyl]-4-(4-methylsulfonyl-aminobenzoyl)piperidine) |
| Hemijski podaci | |
| Formula | C21H27N3O3S |
| Molarna masa | 401,522 |
| |
| |
E-4031 je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 401,522 Da.
Osobine
[уреди | уреди извор]| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 5 |
| Broj donora vodonika | 1 |
| Broj rotacionih veza | 7 |
| Particioni koeficijent[1] (ALogP) | 2,3 |
| Rastvorljivost[2] (logS, log(mol/L)) | -5,2 |
| Polarna površina[3] (PSA, Å2) | 87,8 |
Reference
[уреди | уреди извор]- ^ 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.
Literatura
[уреди | уреди извор]- 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.
