Drug Information| Drug ID: | NPD9759 |
| Drug Name: | Urea |
| Molecular Formula: | CH4N2O |
| Canonical SMILES: | NC(=N)O |
| Standard InCHI: | "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" |
| Standard InCHIKey: | XSQUKJJJFZCRTK-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9759Similarity 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 | NPC142330 |
| High Similarity | 1.0 | NPC162045 |
| Remote Similarity | 0.6364 | NPC482298 |
| Remote Similarity | 0.6364 | NPC611741 |
| Remote Similarity | 0.5833 | NPC478656 |
| Remote Similarity | 0.5556 | NPC20535 |
| Remote Similarity | 0.5556 | NPC17312 |
| Remote Similarity | 0.5556 | NPC611219 |
| Molecular Weight | 60.03 |
| ALogP | -0.0745 |
| MLogP | 1.24 |
| XLogP | -0.235 |
| HDA | 3 |
| HBD | 3 |
| Rotatable Bonds | 2 |
| TPSA | 70.1 |
| RO5 Violation | 0 |