Drug ID:   | NPD9208 |
Drug Name:   | |
Molecular Formula:   | C7H12Cl3O4P |
Canonical SMILES:   | CCCOP(=O)(OC=C(Cl)Cl)OCCCl |
Standard InCHI:   | InChI=1S/C7H12Cl3O4P/c1-2-4-12-15(11,13-5-3-8)14-6-7(9)10/h6H,2-5H2,1H3 |
Standard InCHIKey:   | UVHUICINDSEUQN-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 | 0.8438 | NPC290971 |
Remote Similarity | 0.6286 | NPC120097 |
Remote Similarity | 0.5854 | NPC314319 |
Remote Similarity | 0.5833 | NPC68114 |
Remote Similarity | 0.5714 | NPC315093 |
Remote Similarity | 0.5714 | NPC314888 |
Molecular Weight   | 295.95 |
ALogP   | 1.371 |
MLogP   | 1.35 |
XLogP   | 2.753 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 12 |
TPSA   | 54.57 |
RO5 Violation   | 0 |