Drug Information| Drug ID: | NPD9128 |
| Drug Name: | Magnesium Citrate |
| Molecular Formula: | C6H8O7.Mg |
| Canonical SMILES: | OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Mg+2] |
| Standard InCHI: | "InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2" |
| Standard InCHIKey: | DIXGJWCZQHXZNR-UHFFFAOYSA-L |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9128Similarity 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 | NPC298999 |
| Remote Similarity | 0.6364 | NPC69289 |
| Remote Similarity | 0.6 | NPC313599 |
| Remote Similarity | 0.5909 | NPC293378 |
| Remote Similarity | 0.5909 | NPC611612 |
| Remote Similarity | 0.5789 | NPC212144 |
| Remote Similarity | 0.5455 | NPC322109 |
| Remote Similarity | 0.5455 | NPC328069 |
| Remote Similarity | 0.5217 | NPC322110 |
| Remote Similarity | 0.5217 | NPC492873 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 190.01 |
| ALogP | -2.7506 |
| MLogP | 1.35 |
| XLogP | -3.209 |
| HDA | 7 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| TPSA | 137.79 |
| RO5 Violation | 0 |