Drug Information| Drug ID: | NPD9593 |
| Drug Name: | Amphetamine |
| Molecular Formula: | C9H13N |
| Canonical SMILES: | CC(Cc1ccccc1)N |
| Standard InCHI: | "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" |
| Standard InCHIKey: | KWTSXDURSIMDCE-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD9593Similarity 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 |
|---|---|---|
| High Similarity | 1.0 | NPC112609 |
| High Similarity | 1.0 | NPC515509 |
| High Similarity | 1.0 | NPC599831 |
| High Similarity | 1.0 | NPC612027 |
| Remote Similarity | 0.6667 | NPC581920 |
| Remote Similarity | 0.6667 | NPC608468 |
| Remote Similarity | 0.625 | NPC290638 |
| Remote Similarity | 0.6 | NPC65873 |
| Remote Similarity | 0.6 | NPC155369 |
| Remote Similarity | 0.5769 | NPC563954 |
| Remote Similarity | 0.5769 | NPC601848 |
| Remote Similarity | 0.5556 | NPC562106 |
| Remote Similarity | 0.5556 | NPC601867 |
| Remote Similarity | 0.5417 | NPC229235 |
| Remote Similarity | 0.5417 | NPC603532 |
| Remote Similarity | 0.5333 | NPC534707 |
| Remote Similarity | 0.5333 | NPC541757 |
| Remote Similarity | 0.5172 | NPC97811 |
| Remote Similarity | 0.5172 | NPC565447 |
| Remote Similarity | 0.5172 | NPC605225 |
| Remote Similarity | 0.5161 | NPC52271 |
| Molecular Weight | 135.1 |
| ALogP | -0.6866 |
| MLogP | 2.34 |
| XLogP | 3.582 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| TPSA | 26.02 |
| RO5 Violation | 0 |