Drug Information| Drug ID: | NPD7350 |
| Drug Name: | dichloroacetate sodium (pulmonary arterial hypertension), University of Alberta/Imperial College London |
| Molecular Formula: | C2H2Cl2O2 |
| Canonical SMILES: | ClC(C(=O)[O-])Cl |
| Standard InCHI: | InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 |
| Standard InCHIKey: | JXTHNDFMNIQAHM-UHFFFAOYSA-M |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD7350Similarity 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.
Similar Natural Products 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 | 0.9167 | NPC278758 |
| Intermediate Similarity | 0.8333 | NPC158994 |
| Intermediate Similarity | 0.75 | NPC326511 |
| Remote Similarity | 0.6552 | NPC231957 |
| Remote Similarity | 0.64 | NPC328456 |
| Remote Similarity | 0.5769 | NPC158440 |
| TTD | DIB007174 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 126.94 |
| ALogP | 0.2874 |
| MLogP | 1.24 |
| XLogP | 0.09 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| TPSA | 40.13 |
| RO5 Violation | 0 |