Drug ID:   | NPD7359 |
Drug Name:   | Triclofos Sodium |
Molecular Formula:   | C2H4Cl3O4P.Na |
Canonical SMILES:   | ClC(COP(=O)(O)[O-])(Cl)Cl.[Na+] |
Standard InCHI:   | InChI=1S/C2H4Cl3O4P.Na/c3-2(4,5)1-9-10(6,7)8;/h1H2,(H2,6,7,8);/q;+1/p-1 |
Standard InCHIKey:   | WFKJEZKHPGDCRK-UHFFFAOYSA-M |
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 |
---|---|---|
Intermediate Similarity | 0.7586 | NPC290971 |
Remote Similarity | 0.6207 | NPC317545 |
Remote Similarity | 0.6154 | NPC254757 |
Remote Similarity | 0.5862 | NPC321100 |
Remote Similarity | 0.5862 | NPC314978 |
Molecular Weight   | 226.88 |
ALogP   | 0.6259 |
MLogP   | 0.8 |
XLogP   | 0.108 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 79.4 |
RO5 Violation   | 0 |