Drug Information

Drug ID:  NPD1049
Drug Name:  
Molecular Formula:  C13H16O3
Canonical SMILES:  C1=CCC2(CC1)COC(OC2)c1ccco1
Standard InCHI:  InChI=1S/C13H16O3/c1-2-6-13(7-3-1)9-15-12(16-10-13)11-5-4-8-14-11/h1-2,4-5,8,12H,3,6-7,9-10H2
Standard InCHIKey:  ODVKSTFPQDVPJZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1049

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   DNC001488
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   105102
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  220.11
ALogP  0.4303
MLogP  2.56
XLogP  2.577
HDA  2
HBD  0
Rotatable Bonds  1
TPSA  31.6
RO5 Violation  0