Drug Information| Drug ID: | NPD2670 |
| Drug Name: | Padimate O |
| Molecular Formula: | C17H27NO2 |
| Canonical SMILES: | CCCCC(COC(=O)c1ccc(cc1)N(C)C)CC |
| Standard InCHI: | "InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3" |
| Standard InCHIKey: | WYWZRNAHINYAEF-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD2670Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7632 | NPC493610 |
| Intermediate Similarity | 0.7632 | NPC603091 |
| Remote Similarity | 0.6047 | NPC305912 |
| Remote Similarity | 0.6047 | NPC65811 |
| Remote Similarity | 0.6047 | NPC1082 |
| Remote Similarity | 0.6047 | NPC498378 |
| Remote Similarity | 0.6 | NPC297048 |
| Remote Similarity | 0.5778 | NPC189577 |
| Remote Similarity | 0.5778 | NPC76738 |
| Remote Similarity | 0.5556 | NPC74012 |
| Remote Similarity | 0.5417 | NPC196246 |
| Remote Similarity | 0.5417 | NPC242199 |
| Remote Similarity | 0.52 | NPC72977 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 277.2 |
| ALogP | -0.6736 |
| MLogP | 3 |
| XLogP | 5.307 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| TPSA | 29.54 |
| RO5 Violation | 1 |