Drug Information

Drug ID:  NPD9060
Drug Name:  Trolamine
Molecular Formula:  C6H15NO3
Canonical SMILES:  OCCN(CCO)CCO
Standard InCHI:  InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
Standard InCHIKey:  GSEJCLTVZPLZKY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9060

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 0.9643 NPC325909
High Similarity 0.8929 NPC136014
Intermediate Similarity 0.8125 NPC328729
Remote Similarity 0.6216 NPC1591
Remote Similarity 0.6129 NPC262962
Remote Similarity 0.6 NPC59650
Remote Similarity 0.5909 NPC81384
Remote Similarity 0.5882 NPC304836
Remote Similarity 0.5882 NPC326044
Remote Similarity 0.5758 NPC322649
Remote Similarity 0.5714 NPC141902
Remote Similarity 0.5641 NPC216443

Drug Structure

External Identifiers

TTD  
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ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
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Drug Properties

Molecular Weight  149.11
ALogP  -1.2981
MLogP  1.68
XLogP  -2.064
HDA  4
HBD  3
Rotatable Bonds  9
TPSA  63.93
RO5 Violation  0