Drug Information| Drug ID: | NPD8606 |
| Drug Name: | Chlorobutanol |
| Molecular Formula: | C4H7Cl3O |
| Canonical SMILES: | CC(C(Cl)(Cl)Cl)(O)C |
| Standard InCHI: | "InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3" |
| Standard InCHIKey: | OSASVXMJTNOKOY-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8606Similarity 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 | NPC69906 |
| High Similarity | 1.0 | NPC611213 |
| Remote Similarity | 0.5556 | NPC601178 |
| Remote Similarity | 0.5556 | NPC554251 |
| Remote Similarity | 0.5455 | NPC254757 |
| Remote Similarity | 0.5455 | NPC321100 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 175.96 |
| ALogP | 1.822 |
| MLogP | 1.46 |
| XLogP | 2.214 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| TPSA | 20.23 |
| RO5 Violation | 0 |