Drug Information| Drug ID: | NPD8609 |
| Drug Name: | Ferrous Aspartate |
| Molecular Formula: | C4H7NO4.Fe |
| Canonical SMILES: | [O-]C(=O)C[C@@H](C(=O)[O-])N.[Fe+2] |
| Standard InCHI: | "InChI=1S/C4H7NO4.Fe/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1" |
| Standard InCHIKey: | KKPUODLFBBWJPH-DKWTVANSSA-L |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8609Similarity 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 | NPC315670 |
| Remote Similarity | 0.65 | NPC261193 |
| Remote Similarity | 0.65 | NPC313851 |
| Remote Similarity | 0.5714 | NPC315669 |
| Remote Similarity | 0.5455 | NPC291472 |
| Remote Similarity | 0.5263 | NPC317090 |
| Remote Similarity | 0.5263 | NPC327658 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 131.02 |
| ALogP | -2.7074 |
| MLogP | 1.35 |
| XLogP | -4.669 |
| HDA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 106.28 |
| RO5 Violation | 0 |