Basic Information
| NavDB ID | NA0018 | |
|---|---|---|
| PubChem CID | 3100 | |
| ChEMBL ID | CHEMBL657 | |
| IUPAC Name | 2-benzhydryloxy-N,N-dimethylethanamine | |
| Molecular Formula | C17H21NO |
|
| Molecular Weight | 255.35 | |
| IC50/EC50* (nM) | 41000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CN(C)CCOC(c1ccccc1)c1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 | |
| InChI Key | ZZVUWRFHKOJYTH-UHFFFAOYSA-N | |
| Article DOI | 10.1093/cvr/cvr044 | |
| PMID | 21300721 | |
| Authors | Mirams, GR; Cui, Y; Sher, A; Fink, M; Cooper, J; Heath, BM; McMahon, NC; Gavaghan, DJ; Noble, D | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 19 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.04 | Computed by ADMETlab3.0 |
| logS | -2.57 | Computed by ADMETlab3.0 |
| logD | 2.61 | Computed by ADMETlab3.0 |
| pKa_acidic | 10.63 | Computed by ADMETlab3.0 |
| pKa_basic | 8.73 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 1.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 93.85 | Computed by ADMETlab3.0 |
| T1/2 | 4.31 | Computed by ADMETlab3.0 |