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:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
Similarity 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.
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 |
---|---|---|
High Similarity | 1.0 | NPC69906 |
Remote Similarity | 0.6667 | NPC152773 |
Remote Similarity | 0.6154 | NPC106054 |
Remote Similarity | 0.5769 | NPC254757 |
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 |