Drug Information| Drug ID: | NPD8563 |
| Drug Name: | |
| Molecular Formula: | C4H13NO7P2 |
| Canonical SMILES: | NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O |
| Standard InCHI: | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 |
| Standard InCHIKey: | OGSPWJRAVKPPFI-UHFFFAOYSA-M |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD8563Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6667 | NPC258912 |
| Remote Similarity | 0.6667 | NPC292422 |
| Remote Similarity | 0.6531 | NPC315977 |
| Remote Similarity | 0.6279 | NPC18188 |
| Remote Similarity | 0.5686 | NPC286989 |
| TTD | DIB003465 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 248.01 |
| ALogP | -3.135 |
| MLogP | 0.8 |
| XLogP | -4.298 |
| HDA | 8 |
| HBD | 5 |
| Rotatable Bonds | 11 |
| TPSA | 183.76 |
| RO5 Violation | 0 |