Drug Information

Drug ID:  NPD9647
Drug Name:  Piperidione
Molecular Formula:  C9H15NO2
Canonical SMILES:  CCC1(CC)C(=O)CCN=C1O
Standard InCHI:  InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)
Standard InCHIKey:  RGEVWUKXWFOAID-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9647

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
Remote Similarity 0.6271 NPC87359
Remote Similarity 0.6271 NPC180402
Remote Similarity 0.6226 NPC150560
Remote Similarity 0.6167 NPC21142
Remote Similarity 0.6104 NPC200085
Remote Similarity 0.6104 NPC314858
Remote Similarity 0.6104 NPC51695
Remote Similarity 0.6104 NPC253703
Remote Similarity 0.5968 NPC322946
Remote Similarity 0.5873 NPC137327
Remote Similarity 0.5735 NPC327170
Remote Similarity 0.5735 NPC329564
Remote Similarity 0.5714 NPC471131
Remote Similarity 0.5658 NPC209156
Remote Similarity 0.5658 NPC266888
Remote Similarity 0.5658 NPC161774
Remote Similarity 0.5658 NPC256312
Remote Similarity 0.56 NPC214532
Remote Similarity 0.56 NPC76297
Remote Similarity 0.56 NPC196007

Drug Structure

External Identifiers

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

Molecular Weight  169.11
ALogP  -0.2792
MLogP  2.12
XLogP  1.276
HDA  3
HBD  1
Rotatable Bonds  5
TPSA  49.66
RO5 Violation  0