Drug Information| Drug ID: | NPD9491 |
| Drug Name: | "Phenylacetic Acid; L-ornithine phenylacetate (injectable, acute hepatic encephalopathy), Ocera" |
| Molecular Formula: | C8H8O2 |
| Canonical SMILES: | OC(=O)Cc1ccccc1 |
| Standard InCHI: | "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" |
| Standard InCHIKey: | WLJVXDMOQOGPHL-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD; DrugBank |
Structural Similarity Between NPASS Natural Products and NPD9491Similarity 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 | NPC285773 |
| High Similarity | 1.0 | NPC603462 |
| Intermediate Similarity | 0.7037 | NPC329064 |
| Remote Similarity | 0.5862 | NPC234639 |
| Remote Similarity | 0.5862 | NPC52472 |
| Remote Similarity | 0.5862 | NPC607724 |
| Remote Similarity | 0.5806 | NPC317592 |
| Remote Similarity | 0.5806 | NPC603377 |
| Remote Similarity | 0.5625 | NPC512240 |
| Remote Similarity | 0.5517 | NPC278041 |
| Remote Similarity | 0.5484 | NPC13426 |
| Remote Similarity | 0.5484 | NPC610289 |
| Remote Similarity | 0.5455 | NPC322358 |
| Remote Similarity | 0.5185 | NPC47226 |
| TTD | DIB002075; DIB007956 |
| DrugBank | DB09269 |
| ChEMBL | CHEMBL1044 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | 30745 |
| CAS Number | 103-82-2 |
| Molecular Weight | 136.05 |
| ALogP | -0.205 |
| MLogP | 2.12 |
| XLogP | 3.08 |
| HDA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| TPSA | 37.3 |
| RO5 Violation | 0 |