Drug Information

Drug ID:  NPD1611
Drug Name:  Acetomenaphthone
Molecular Formula:  C15H14O4
Canonical SMILES:  CC(=O)Oc1cc(C)c(c2c1cccc2)OC(=O)C
Standard InCHI:  InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
Standard InCHIKey:  RYWSYCQQUDFMAU-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1611

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  258.09
ALogP  0.4796
MLogP  2.67
XLogP  3.916
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  52.6
RO5 Violation  0