Drug Information| Drug ID: | NPD8790 |
| Drug Name: | Mechlorethamine |
| Molecular Formula: | C5H11Cl2N |
| Canonical SMILES: | ClCCN(CCCl)C |
| Standard InCHI: | InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 |
| Standard InCHIKey: | HAWPXGHAZFHHAD-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD8790Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6538 | NPC258096 |
| Remote Similarity | 0.5926 | NPC329501 |
| Remote Similarity | 0.5667 | NPC263968 |
| Molecular Weight | 155.03 |
| ALogP | 1.6505 |
| MLogP | 1.68 |
| XLogP | 1.593 |
| HDA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| TPSA | 3.24 |
| RO5 Violation | 0 |