Drug Information| Drug ID: | NPD9508 |
| Drug Name: | Aminomethylbenzoic Acid |
| Molecular Formula: | C8H9NO2 |
| Canonical SMILES: | NCc1ccc(cc1)C(=O)O |
| Standard InCHI: | "InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)" |
| Standard InCHIKey: | QCTBMLYLENLHLA-UHFFFAOYSA-N |
| Max Developmental Stage: | Pre-clinical |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9508Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6071 | NPC253423 |
| Remote Similarity | 0.5667 | NPC304873 |
| Remote Similarity | 0.5667 | NPC217621 |
| Remote Similarity | 0.5667 | NPC536162 |
| Remote Similarity | 0.5667 | NPC555037 |
| Remote Similarity | 0.5667 | NPC600431 |
| Remote Similarity | 0.5484 | NPC25458 |
| Remote Similarity | 0.5312 | NPC311131 |
| Remote Similarity | 0.52 | NPC61944 |
| Remote Similarity | 0.5161 | NPC124799 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 151.06 |
| ALogP | -0.9781 |
| MLogP | 2.01 |
| XLogP | 0.946 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| TPSA | 63.32 |
| RO5 Violation | 0 |