Drug Information| Drug ID: | NPD9038 |
| Drug Name: | Isoflurophate |
| Molecular Formula: | C6H14FO3P |
| Canonical SMILES: | CC(OP(=O)(OC(C)C)F)C |
| Standard InCHI: | InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 |
| Standard InCHIKey: | MUCZHBLJLSDCSD-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9038Similarity 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 | 0.8519 | NPC68114 |
| Intermediate Similarity | 0.7241 | NPC120097 |
| Remote Similarity | 0.6667 | NPC327597 |
| Remote Similarity | 0.6364 | NPC266566 |
| Remote Similarity | 0.6364 | NPC31433 |
| Remote Similarity | 0.6364 | NPC321170 |
| Remote Similarity | 0.625 | NPC306022 |
| Remote Similarity | 0.5758 | NPC290971 |
| Remote Similarity | 0.5676 | NPC314319 |
| TTD | DAP000896 |
| DrugBank | DB00677 |
| ChEMBL | CHEMBL1025 |
| IUPHAR/BPS | |
| PharmaGKB | PA164748933 |
| KEGG Drug | D00043 |
| PubChem CID | 5936 |
| ChEBI | 17941 |
| CAS Number | 55-91-4 |
| Molecular Weight | 184.07 |
| ALogP | 0.1721 |
| MLogP | 1.57 |
| XLogP | 1.399 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| TPSA | 45.34 |
| RO5 Violation | 0 |