Basic Information
| VGSC-DB ID | NA0053 | |
|---|---|---|
| PubChem CID | 4178 | |
| IUPAC Name | 1-(2,6-dimethylphenoxy)propan-2-amine | |
| Molecular Formula | C11H17NO |
|
| Molecular Weight | 179.26g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.8 | |
| Binding Site | 8 | |
| Organism | Rat | |
| UniProt Name | SCNAA_RAT | |
| UniProt ID | Q62968 | |
| SMILES | Cc1cccc(C)c1OCC(C)N | |
| Category | Small molecules | |
| InChI | InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 | |
| InChI Key | VLPIATFUUWWMKC-UHFFFAOYSA-N | |
| Article DOI | 10.1073/pnas.0611364104 | |
| PMID | 17483457 | |
| Authors | Jarvis, MF; Honore, P; Shieh, CC; Chapman, M; Joshi, S; Zhang, XF; Kort, M; Carroll, W; Marron, B; Atkinson, R; Thomas, J; Liu, D; Krambis, M; Liu, Y; McGaraughty, S; Chu, K; Roeloffs, R; Zhong, C; Mikusa, JP; Hernandez, G; Gauvin, D; Wade, C; Zhu, C; Pai, M; Scanio, M; Shi, L; Drizin, I; Gregg, R; Matulenko, M; Hakeem, A; Gross, M; Johnson, M; Marsh, K; Wagoner, PK; Sullivan, JP; Faltynek, CR; Krafte, DS | |
| Institution | Abbott Laboratories | |
Calculated Properties
| Heavy Atom Count | 13 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 2.68 | Computed by ADMETlab2.0 |
| logS | -2.89 | Computed by ADMETlab2.0 |
| logD | 2.36 | Computed by ADMETlab2.0 |