Drug Information| Drug ID: | NPD8212 |
| Drug Name: | Urethane |
| Molecular Formula: | C3H7NO2 |
| Canonical SMILES: | CCOC(=N)O |
| Standard InCHI: | InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) |
| Standard InCHIKey: | JOYRKODLDBILNP-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8212Similarity 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 |
|---|---|---|
| High Similarity | 1.0 | NPC51414 |
| Remote Similarity | 0.6154 | NPC85447 |
| Remote Similarity | 0.5806 | NPC65940 |
| Remote Similarity | 0.5714 | NPC2419 |
| Remote Similarity | 0.5714 | NPC30787 |
| TTD | |
| DrugBank | DB04827 |
| ChEMBL | CHEMBL462547 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | 17967 |
| CAS Number | 51-79-6 |
| Molecular Weight | 89.05 |
| ALogP | 0.8219 |
| MLogP | 1.46 |
| XLogP | 0.92 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| TPSA | 53.31 |
| RO5 Violation | 0 |