Drug ID:   | NPD7388 |
Drug Name:   | Trichloroacetic Acid |
Molecular Formula:   | C2HCl3O2 |
Canonical SMILES:   | OC(=O)C(Cl)(Cl)Cl |
Standard InCHI:   | InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7) |
Standard InCHIKey:   | YNJBWRMUSHSURL-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 | NPC326511 |
Intermediate Similarity | 0.8333 | NPC278758 |
Intermediate Similarity | 0.75 | NPC158994 |
Molecular Weight   | 161.90 |
ALogP   | 1.4484 |
MLogP   | 1.13 |
XLogP   | 1.03 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 37.3 |
RO5 Violation   | 0 |