Drug Information

Drug ID:  NPD110
Drug Name:  Trisalicylate-choline
Molecular Formula:  3C7H6O3.C5H14NO.Mg
Canonical SMILES:  OC(=O)c1ccccc1O.[O-]C(=O)c1ccccc1[O-].OC(=O)c1ccccc1[O-].OCC[N+](C)(C)C.[Mg+2]
Standard InCHI:  InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3
Standard InCHIKey:  FQCQGOZEWWPOKI-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD110

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   DB01401
ChEMBL  
IUPHAR/BPS  
PharmaGKB   PA164749164
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  64425-90-7

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