Drug Information| Drug ID: | NPD1202 |
| Drug Name: | Benzoyl Peroxide |
| Molecular Formula: | C14H10O4 |
| Canonical SMILES: | O=C(c1ccccc1)OOC(=O)c1ccccc1 |
| Standard InCHI: | InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H |
| Standard InCHIKey: | OMPJBNCRMGITSC-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD1202Similarity 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 | NPC261181 |
| High Similarity | 1.0 | NPC609585 |
| Remote Similarity | 0.52 | NPC608341 |
| Remote Similarity | 0.52 | NPC509471 |
| Molecular Weight | 242.06 |
| ALogP | -0.1822 |
| MLogP | 2.56 |
| XLogP | 5.378 |
| HDA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| TPSA | 52.6 |
| RO5 Violation | 1 |