Drug Information| Drug ID: | NPD8207 |
| Drug Name: | Dihydroxyacetone |
| Molecular Formula: | C3H6O3 |
| Canonical SMILES: | OCC(=O)CO |
| Standard InCHI: | "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" |
| Standard InCHIKey: | RXKJFZQQPQGTFL-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8207Similarity 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 | NPC82694 |
| Intermediate Similarity | 0.8 | NPC11813 |
| Intermediate Similarity | 0.8 | NPC321033 |
| Remote Similarity | 0.6154 | NPC39740 |
| Remote Similarity | 0.5714 | NPC163148 |
| Remote Similarity | 0.5714 | NPC515233 |
| Remote Similarity | 0.5455 | NPC192668 |
| Remote Similarity | 0.5333 | NPC246123 |
| TTD | DIB010016 |
| DrugBank | DB01775 |
| ChEMBL | CHEMBL1229937 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | 16016 |
| CAS Number | 96-26-4 |
| Molecular Weight | 90.03 |
| ALogP | -1.588 |
| MLogP | 1.46 |
| XLogP | -1.889 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| TPSA | 57.53 |
| RO5 Violation | 0 |