Drug Information| Drug ID: | NPD9675 |
| Drug Name: | Isometheptene |
| Molecular Formula: | C9H19N |
| Canonical SMILES: | CNC(CCC=C(C)C)C |
| Standard InCHI: | InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 |
| Standard InCHIKey: | XVQUOJBERHHONY-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9675Similarity 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
| TTD | DNAP001388 |
| DrugBank | DB06706 |
| ChEMBL | CHEMBL1697841 |
| IUPHAR/BPS | |
| PharmaGKB | PA165958379 |
| KEGG Drug | |
| PubChem CID | 22297 |
| ChEBI | 134765 |
| CAS Number | 503-01-5 |
| Molecular Weight | 141.15 |
| ALogP | 1.2066 |
| MLogP | 2.34 |
| XLogP | 2.423 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| TPSA | 12.03 |
| RO5 Violation | 0 |