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 NPD8819

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.


  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

Drug Structure

External Identifiers

TTD  
DrugBank   DB09277
ChEMBL   CHEMBL2095207
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   72321
CAS Number  87591-54-6

Drug Properties

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