Drug Information| Drug ID: | NPD1471 |
| Drug Name: | 2-Acetyl Furanonapthoquinone |
| Molecular Formula: | C14H8O4 |
| Canonical SMILES: | CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1 |
| Standard InCHI: | "InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3" |
| Standard InCHIKey: | DPHUWDIXHNQOSY-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 3 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD1471Similarity 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 | NPC265181 |
| High Similarity | 1.0 | NPC599893 |
| Remote Similarity | 0.675 | NPC280025 |
| Remote Similarity | 0.675 | NPC471613 |
| Remote Similarity | 0.675 | NPC289955 |
| Remote Similarity | 0.6744 | NPC558387 |
| Remote Similarity | 0.6512 | NPC252208 |
| Remote Similarity | 0.6512 | NPC226578 |
| Remote Similarity | 0.561 | NPC559826 |
| Remote Similarity | 0.561 | NPC607391 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 240.04 |
| ALogP | -0.9356 |
| MLogP | 2.56 |
| XLogP | 2.152 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| TPSA | 64.35 |
| RO5 Violation | 0 |