Drug Information| Drug ID: | NPD9490 |
| Drug Name: | Sodium Phenylacetate |
| Molecular Formula: | C8H8O2.Na |
| Canonical SMILES: | [O-]C(=O)Cc1ccccc1.[Na+] |
| Standard InCHI: | "InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1" |
| Standard InCHIKey: | HZOREEUASZHZBI-UHFFFAOYSA-M |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9490Similarity 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 |
|---|---|---|
| High Similarity | 1.0 | NPC47226 |
| Remote Similarity | 0.5714 | NPC325417 |
| Remote Similarity | 0.5185 | NPC285773 |
| Remote Similarity | 0.5185 | NPC603462 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 135.04 |
| ALogP | -0.8828 |
| MLogP | 2.12 |
| XLogP | 2.599 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| TPSA | 40.13 |
| RO5 Violation | 0 |