Drug Information| Drug ID: | NPD589 |
| Drug Name: | Mephentermine Sulfate |
| Molecular Formula: | C11H17N.H2O4S |
| Canonical SMILES: | OS(=O)(=O)O.CNC(Cc1ccccc1)(C)C |
| Standard InCHI: | "InChI=1S/C11H17N.H2O4S/c1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h4-8,12H,9H2,1-3H3;(H2,1,2,3,4)" |
| Standard InCHIKey: | NZKLHVGUPFNBFD-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD589Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.5135 | NPC67043 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 163.14 |
| ALogP | 0.5972 |
| MLogP | 2.56 |
| XLogP | 4.389 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 12.03 |
| RO5 Violation | 0 |