Drug Information| Drug ID: | NPD7380 |
| Drug Name: | Taurine |
| Molecular Formula: | C2H7NO3S |
| Canonical SMILES: | NCCS(=O)(=O)O |
| Standard InCHI: | "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" |
| Standard InCHIKey: | XOAAWQZATWQOTB-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD7380Similarity 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 | NPC609550 |
| Remote Similarity | 0.6471 | NPC322658 |
| Remote Similarity | 0.6471 | NPC114517 |
| Remote Similarity | 0.6316 | NPC254074 |
| Remote Similarity | 0.55 | NPC318523 |
| Remote Similarity | 0.55 | NPC265829 |
| Molecular Weight | 125.01 |
| ALogP | -1.2682 |
| MLogP | 1.13 |
| XLogP | -1.678 |
| HDA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| TPSA | 88.77 |
| RO5 Violation | 0 |