Drug Information| Drug ID: | NPD8619 |
| Drug Name: | Gamma Hydroxybutyric Acid |
| Molecular Formula: | C4H8O3 |
| Canonical SMILES: | OCCCC(=O)[O-] |
| Standard InCHI: | "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1" |
| Standard InCHIKey: | SJZRECIVHVDYJC-UHFFFAOYSA-M |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD; DrugBank |
Structural Similarity Between NPASS Natural Products and NPD8619Similarity 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 | 0.6111 | NPC325257 |
| Remote Similarity | 0.6111 | NPC320703 |
| Remote Similarity | 0.5652 | NPC319951 |
| Remote Similarity | 0.56 | NPC123006 |
| Remote Similarity | 0.5556 | NPC149193 |
| Remote Similarity | 0.5417 | NPC139325 |
| Molecular Weight | 103.04 |
| ALogP | -1.6195 |
| MLogP | 1.57 |
| XLogP | -1.082 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| TPSA | 60.36 |
| RO5 Violation | 0 |