Drug Information

Drug ID:  NPD9191
Drug Name:  
Molecular Formula:  C7H10O2
Canonical SMILES:  C#CC(OC(=O)C)(C)C
Standard InCHI:  InChI=1S/C7H10O2/c1-5-7(3,4)9-6(2)8/h1H,2-4H3
Standard InCHIKey:  HBSFTVGBQDJTAW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9191

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
Intermediate Similarity 0.7143 NPC203105
Intermediate Similarity 0.7 NPC201132
Intermediate Similarity 0.7 NPC211250
Intermediate Similarity 0.7 NPC127134
Remote Similarity 0.6897 NPC110107
Remote Similarity 0.6667 NPC41485
Remote Similarity 0.6667 NPC37493
Remote Similarity 0.6667 NPC3693
Remote Similarity 0.6667 NPC32280
Remote Similarity 0.6562 NPC88135
Remote Similarity 0.6562 NPC281943
Remote Similarity 0.6562 NPC317739
Remote Similarity 0.6552 NPC23508
Remote Similarity 0.6552 NPC8187
Remote Similarity 0.6452 NPC166804
Remote Similarity 0.6364 NPC127696
Remote Similarity 0.625 NPC248233
Remote Similarity 0.625 NPC143211
Remote Similarity 0.6176 NPC21374
Remote Similarity 0.6176 NPC5934
Remote Similarity 0.6129 NPC28246
Remote Similarity 0.6 NPC281883
Remote Similarity 0.6 NPC212144
Remote Similarity 0.5938 NPC230726
Remote Similarity 0.5938 NPC314668
Remote Similarity 0.5862 NPC260610
Remote Similarity 0.5833 NPC41007
Remote Similarity 0.5833 NPC168714
Remote Similarity 0.5833 NPC35371
Remote Similarity 0.5833 NPC178643
Remote Similarity 0.575 NPC474205
Remote Similarity 0.575 NPC225963
Remote Similarity 0.5714 NPC328688
Remote Similarity 0.5714 NPC265882
Remote Similarity 0.5714 NPC137050
Remote Similarity 0.5714 NPC302611
Remote Similarity 0.5625 NPC35155

Drug Structure

External Identifiers

TTD   DAP001046
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   74144
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  126.07
ALogP  1.2778
MLogP  2.01
XLogP  1.145
HDA  2
HBD  0
Rotatable Bonds  5
TPSA  26.3
RO5 Violation  0