Drug Information

Drug ID:  NPD230
Drug Name:  Propyl Gallate
Molecular Formula:  C10H12O5
Canonical SMILES:  CCCOC(=O)c1cc(O)c(c(c1)O)O
Standard InCHI:  InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
Standard InCHIKey:  ZTHYODDOHIVTJV-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD230

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

Drug Structure

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External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  212.07
ALogP  -1.6971
MLogP  2.01
XLogP  1.104
HDA  2
HBD  3
Rotatable Bonds  8
TPSA  86.99
RO5 Violation  0