Drug Information

Drug ID:  NPD788
Drug Name:  nicotinic ACh agonists, Novo Nordisk
Molecular Formula:  C12H16N2O
Canonical SMILES:  Cc1noc(c1)/C=C/1CN2CCC1CC2
Standard InCHI:  InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7+
Standard InCHIKey:  WJMKWBQPBBUJHD-YRNVUSSQSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD788

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 0.6 NPC264400
Remote Similarity 0.5789 NPC84508
Remote Similarity 0.5774 NPC217021
Remote Similarity 0.5774 NPC470679
Remote Similarity 0.5758 NPC467188
Remote Similarity 0.574 NPC251391
Remote Similarity 0.5738 NPC295158
Remote Similarity 0.5723 NPC177404
Remote Similarity 0.5722 NPC472259
Remote Similarity 0.5714 NPC313889
Remote Similarity 0.5714 NPC473878
Remote Similarity 0.5706 NPC249614
Remote Similarity 0.5691 NPC61011
Remote Similarity 0.568 NPC70406
Remote Similarity 0.5674 NPC471294
Remote Similarity 0.5667 NPC83774
Remote Similarity 0.5661 NPC93390
Remote Similarity 0.5644 NPC471574
Remote Similarity 0.5607 NPC113812
Remote Similarity 0.5605 NPC280807
Remote Similarity 0.5602 NPC78767
Remote Similarity 0.5602 NPC473814
Remote Similarity 0.5602 NPC230085
Remote Similarity 0.5602 NPC159630
Remote Similarity 0.56 NPC21174
Remote Similarity 0.56 NPC264176
Remote Similarity 0.56 NPC271797

Drug Structure

External Identifiers

TTD   DIB003583
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  204.13
ALogP  -0.2765
MLogP  2.45
XLogP  1.613
HDA  1
HBD  0
Rotatable Bonds  2
TPSA  29.27
RO5 Violation  0