Drug Information| Drug ID: | NPD9717 |
| Drug Name: | Aspirin |
| Molecular Formula: | C9H8O4 |
| Canonical SMILES: | CC(=O)Oc1ccccc1C(=O)O |
| Standard InCHI: | "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)" |
| Standard InCHIKey: | BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD9717Similarity 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 | NPC611682 |
| Intermediate Similarity | 0.7419 | NPC177648 |
| Remote Similarity | 0.561 | NPC143697 |
| Remote Similarity | 0.5455 | NPC162970 |
| Remote Similarity | 0.5333 | NPC581634 |
| Remote Similarity | 0.5152 | NPC20045 |
| Remote Similarity | 0.5143 | NPC156290 |
| Molecular Weight | 180.04 |
| ALogP | -0.321 |
| MLogP | 2.01 |
| XLogP | 2.575 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| TPSA | 63.6 |
| RO5 Violation | 0 |