Drug Information| Drug ID: | NPD422 |
| Drug Name: | Hymecromone |
| Molecular Formula: | C10H8O3 |
| Canonical SMILES: | Oc1ccc2c(c1)oc(=O)cc2C |
| Standard InCHI: | "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" |
| Standard InCHIKey: | HSHNITRMYYLLCV-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD422Similarity 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 | NPC52247 |
| High Similarity | 1.0 | NPC599854 |
| Remote Similarity | 0.6585 | NPC277021 |
| Remote Similarity | 0.587 | NPC186770 |
| Remote Similarity | 0.5581 | NPC551287 |
| Remote Similarity | 0.5581 | NPC601479 |
| Remote Similarity | 0.5476 | NPC247553 |
| Remote Similarity | 0.5476 | NPC605972 |
| Remote Similarity | 0.5208 | NPC529032 |
| Remote Similarity | 0.5208 | NPC608413 |
| Remote Similarity | 0.5111 | NPC513547 |
| Remote Similarity | 0.5111 | NPC602878 |
| TTD | |
| DrugBank | DB07118 |
| ChEMBL | CHEMBL12208 |
| IUPHAR/BPS | |
| PharmaGKB | PA154081778 |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | 17224 |
| CAS Number | 90-33-5 |
| Molecular Weight | 176.05 |
| ALogP | 0.2561 |
| MLogP | 2.23 |
| XLogP | 1.594 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| TPSA | 46.53 |
| RO5 Violation | 0 |