Drug Information| Drug ID: | NPD785 |
| Drug Name: | Fenproporex |
| Molecular Formula: | C12H16N2 |
| Canonical SMILES: | CC(Cc1ccccc1)NCCC#N |
| Standard InCHI: | "InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3" |
| Standard InCHIKey: | IQUFSXIQAFPIMR-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | DrugBank |
Structural Similarity Between NPASS Natural Products and NPD785Similarity 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 | 0.5676 | NPC534707 |
| Remote Similarity | 0.5641 | NPC561991 |
| Remote Similarity | 0.5294 | NPC581920 |
| Remote Similarity | 0.5294 | NPC608468 |
| TTD | |
| DrugBank | DB01550 |
| ChEMBL | CHEMBL2105566 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | D07947 |
| PubChem CID | 0 |
| ChEBI | 134837 |
| CAS Number | 16397-28-7 |
| Molecular Weight | 188.13 |
| ALogP | -0.276 |
| MLogP | 2.56 |
| XLogP | 3.623 |
| HDA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 35.82 |
| RO5 Violation | 0 |