Drug Information| Drug ID: | NPD836 |
| Drug Name: | |
| Molecular Formula: | C12H18N2O3 |
| Canonical SMILES: | CC(CC1=N/C(=CC(C)C)/C(=O)N(C1=O)O)C |
| Standard InCHI: | InChI=1S/C12H18N2O3/c1-7(2)5-9-11(15)14(17)12(16)10(13-9)6-8(3)4/h5,7-8,17H,6H2,1-4H3/b9-5- |
| Standard InCHIKey: | SIXHCCPAJIVTOY-UITAMQMPSA-N |
| Max Developmental Stage: | Clinical (unspecified phase) |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD836Similarity 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 | 0.6023 | NPC214125 |
| Remote Similarity | 0.6023 | NPC320667 |
| Remote Similarity | 0.5946 | NPC471131 |
| Remote Similarity | 0.5909 | NPC63284 |
| Remote Similarity | 0.5778 | NPC86452 |
| Remote Similarity | 0.5778 | NPC244256 |
| Remote Similarity | 0.5729 | NPC476141 |
| Remote Similarity | 0.5682 | NPC256312 |
| Remote Similarity | 0.5682 | NPC266888 |
| Remote Similarity | 0.5682 | NPC161774 |
| Remote Similarity | 0.5652 | NPC471597 |
| TTD | DCL000372; DNC000657 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 6443207 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 238.13 |
| ALogP | -0.1226 |
| MLogP | 2.23 |
| XLogP | 2.412 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| TPSA | 69.97 |
| RO5 Violation | 0 |