Basic Information
| VGSC-DB ID | NA5918 | |
|---|---|---|
| PubChem CID | 2337 | |
| IUPAC Name | ethyl 4-aminobenzoate | |
| Molecular Formula | C9H11NO2 |
|
| Molecular Weight | 165.19g/mol | |
| IC50/EC50* (nM) | 351000 | |
| Target | Nav1.9 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCNBA_HUMAN | |
| UniProt ID | Q9UI33 | |
| SMILES | CCOC(=O)c1ccc(N)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 | |
| InChI Key | BLFLLBZGZJTVJG-UHFFFAOYSA-N | |
| Article DOI | 10.1371/journal.pone.0161450 | |
| PMID | 27556810 | |
| Authors | Lin Z, Santos S, Padilla K, Printzenhoff D, Castle NA | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 12 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 1.96 | Computed by ADMETlab2.0 |
| logS | -2.28 | Computed by ADMETlab2.0 |
| logD | 1.65 | Computed by ADMETlab2.0 |