Drug Information| Drug ID: | NPD533 |
| Drug Name: | Epirizole |
| Molecular Formula: | C11H14N4O2 |
| Canonical SMILES: | COc1cc(C)nc(n1)n1nc(cc1OC)C |
| Standard InCHI: | InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3 |
| Standard InCHIKey: | RHAXSHUQNIEUEY-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | DrugBank |
Structural Similarity Between NPASS Natural Products and NPD533Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7576 | NPC248627 |
| Remote Similarity | 0.6203 | NPC260919 |
| Remote Similarity | 0.5774 | NPC314440 |
| Remote Similarity | 0.5774 | NPC118135 |
| Remote Similarity | 0.5747 | NPC224632 |
| Remote Similarity | 0.5706 | NPC278874 |
| Remote Similarity | 0.5642 | NPC105758 |
| Remote Similarity | 0.5642 | NPC476686 |
| Remote Similarity | 0.5642 | NPC476688 |
| Remote Similarity | 0.5625 | NPC27699 |
| TTD | |
| DrugBank | DB08991 |
| ChEMBL | CHEMBL1411693 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | D01394 |
| PubChem CID | |
| ChEBI | 31545 |
| CAS Number | 18694-40-1 |
| Molecular Weight | 234.11 |
| ALogP | 0.7886 |
| MLogP | 2.01 |
| XLogP | 1.803 |
| HDA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| TPSA | 61.54 |
| RO5 Violation | 0 |