Drug Information| Drug ID: | NPD8558 |
| Drug Name: | Tromethamine |
| Molecular Formula: | C4H11NO3 |
| Canonical SMILES: | OCC(CO)(CO)N |
| Standard InCHI: | "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2" |
| Standard InCHIKey: | LENZDBCJOHFCAS-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD8558Similarity 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 | NPC313303 |
| High Similarity | 1.0 | NPC611656 |
| Intermediate Similarity | 0.7273 | NPC185521 |
| Remote Similarity | 0.5455 | NPC326253 |
| Remote Similarity | 0.5455 | NPC262962 |
| Molecular Weight | 121.07 |
| ALogP | -2.3809 |
| MLogP | 1.46 |
| XLogP | -2.662 |
| HDA | 4 |
| HBD | 4 |
| Rotatable Bonds | 7 |
| TPSA | 86.71 |
| RO5 Violation | 0 |