Drug Information| Drug ID: | NPD8795 |
| Drug Name: | Chloral Betaine |
| Molecular Formula: | C5H11NO2.C2H3Cl3O2 |
| Canonical SMILES: | OC(C(Cl)(Cl)Cl)O.[O-]C(=O)C[N+](C)(C)C |
| Standard InCHI: | InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H |
| Standard InCHIKey: | ONAOIDNSINNZOA-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8795Similarity 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 | 1.0 | NPC59650 |
| Intermediate Similarity | 0.7714 | NPC1591 |
| Intermediate Similarity | 0.7429 | NPC134570 |
| Intermediate Similarity | 0.7027 | NPC216443 |
| Remote Similarity | 0.697 | NPC326044 |
| Remote Similarity | 0.6905 | NPC195448 |
| Remote Similarity | 0.6857 | NPC260324 |
| Remote Similarity | 0.6829 | NPC198301 |
| Remote Similarity | 0.6757 | NPC229838 |
| Remote Similarity | 0.6286 | NPC325909 |
| Remote Similarity | 0.625 | NPC166294 |
| Remote Similarity | 0.625 | NPC274550 |
| Remote Similarity | 0.625 | NPC327250 |
| Remote Similarity | 0.6176 | NPC136014 |
| Remote Similarity | 0.6176 | NPC126681 |
| Remote Similarity | 0.6154 | NPC69179 |
| Remote Similarity | 0.6042 | NPC333075 |
| Remote Similarity | 0.6042 | NPC274499 |
| Remote Similarity | 0.6042 | NPC8488 |
| Remote Similarity | 0.5714 | NPC326992 |
| Remote Similarity | 0.5714 | NPC168375 |
| Remote Similarity | 0.5714 | NPC121517 |
| Remote Similarity | 0.5714 | NPC53449 |
| Remote Similarity | 0.5682 | NPC40511 |
| Remote Similarity | 0.5625 | NPC295832 |
| Remote Similarity | 0.5625 | NPC198398 |
| Remote Similarity | 0.5625 | NPC27359 |
| TTD | |
| DrugBank | DB01494 |
| ChEMBL | CHEMBL3833335 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number | 2218-68-0 |
| Molecular Weight | 117.08 |
| ALogP | -2.2564 |
| MLogP | 1.68 |
| XLogP | -1.227 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| TPSA | 40.13 |
| RO5 Violation | 0 |