Drug Information| Drug ID: | NPD8819 |
| Drug Name: | Choline C-11 |
| Molecular Formula: | C5H14NO.ClH |
| Canonical SMILES: | OCC[N+]([11CH3])(C)C.[Cl-] |
| Standard InCHI: | InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i1-1; |
| Standard InCHIKey: | SGMZJAMFUVOLNK-ULWFUOSBSA-M |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8819Similarity 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 | NPC136014 |
| High Similarity | 0.9286 | NPC325909 |
| Intermediate Similarity | 0.7273 | NPC328729 |
| Remote Similarity | 0.6562 | NPC326044 |
| Remote Similarity | 0.6452 | NPC322649 |
| Remote Similarity | 0.6389 | NPC1591 |
| Remote Similarity | 0.6364 | NPC141902 |
| Remote Similarity | 0.6333 | NPC262962 |
| Remote Similarity | 0.6176 | NPC59650 |
| Remote Similarity | 0.6176 | NPC84444 |
| Remote Similarity | 0.6176 | NPC145217 |
| Remote Similarity | 0.6047 | NPC81384 |
| Remote Similarity | 0.5806 | NPC166294 |
| Remote Similarity | 0.5652 | NPC198398 |
| Remote Similarity | 0.5652 | NPC27359 |
| Remote Similarity | 0.5652 | NPC295832 |
| TTD | |
| DrugBank | DB09277 |
| ChEMBL | CHEMBL2095207 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | 72321 |
| CAS Number | 87591-54-6 |
| Molecular Weight | 104.11 |
| ALogP | -1.5741 |
| MLogP | 1.79 |
| XLogP | -0.837 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 20.23 |
| RO5 Violation | 0 |