Drug Information| Drug ID: | NPD62 |
| Drug Name: | Magnesium Levulinate |
| Molecular Formula: | 2C5H8O3.Mg |
| Canonical SMILES: | [O-]C(=O)CCC(=O)C.[O-]C(=O)CCC(=O)C.[Mg+2] |
| Standard InCHI: | "InChI=1S/2C5H8O3.Mg/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2" |
| Standard InCHIKey: | RECCGACJWKEPOU-UHFFFAOYSA-L |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD62Similarity 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 | NPC248139 |
| High Similarity | 1.0 | NPC7818 |
| Remote Similarity | 0.6471 | NPC149193 |
| Remote Similarity | 0.6111 | NPC320982 |
| Remote Similarity | 0.6087 | NPC139325 |
| Remote Similarity | 0.5789 | NPC281669 |
| Remote Similarity | 0.55 | NPC25054 |
| Remote Similarity | 0.55 | NPC533204 |
| Remote Similarity | 0.55 | NPC321679 |
| Remote Similarity | 0.55 | NPC536295 |
| Remote Similarity | 0.5238 | NPC189803 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 115.04 |
| ALogP | -1.1019 |
| MLogP | 1.68 |
| XLogP | -0.926 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| TPSA | 57.2 |
| RO5 Violation | 0 |