Drug Information| Drug ID: | NPD7376 |
| Drug Name: | 2-Mercaptoethane |
| Molecular Formula: | C2H6O3S2 |
| Canonical SMILES: | SCCS(=O)(=O)O |
| Standard InCHI: | "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)" |
| Standard InCHIKey: | ZNEWHQLOPFWXOF-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD7376Similarity 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 | NPC206979 |
| High Similarity | 1.0 | NPC609522 |
| Remote Similarity | 0.6471 | NPC320704 |
| Remote Similarity | 0.6471 | NPC286485 |
| Remote Similarity | 0.5238 | NPC318128 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 141.98 |
| ALogP | -0.0073 |
| MLogP | 1.13 |
| XLogP | -0.23 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| TPSA | 101.55 |
| RO5 Violation | 0 |