Drug Information

Drug ID:  NPD9437
Drug Name:  
Molecular Formula:  C8H15NO2
Canonical SMILES:  CN(CCOC(=O)C(=C)C)C
Standard InCHI:  InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3
Standard InCHIKey:  JKNCOURZONDCGV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9437

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 NPC159773
Remote Similarity 0.6809 NPC1591
Remote Similarity 0.6731 NPC312547
Remote Similarity 0.6613 NPC14437
Remote Similarity 0.6613 NPC270412
Remote Similarity 0.6415 NPC51329
Remote Similarity 0.6364 NPC68577
Remote Similarity 0.625 NPC223675
Remote Similarity 0.614 NPC15789
Remote Similarity 0.614 NPC236338
Remote Similarity 0.6122 NPC65353
Remote Similarity 0.6042 NPC63354
Remote Similarity 0.5962 NPC281043
Remote Similarity 0.5932 NPC35816
Remote Similarity 0.5932 NPC325180
Remote Similarity 0.5926 NPC40805
Remote Similarity 0.5821 NPC112312
Remote Similarity 0.5714 NPC26600
Remote Similarity 0.5714 NPC47946
Remote Similarity 0.5694 NPC252503
Remote Similarity 0.569 NPC135698
Remote Similarity 0.566 NPC297608
Remote Similarity 0.5625 NPC59650
Remote Similarity 0.5614 NPC197467

Drug Structure

External Identifiers

TTD   DIB003839
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   168302
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  157.11
ALogP  1.3038
MLogP  2.01
XLogP  0.567
HDA  3
HBD  0
Rotatable Bonds  8
TPSA  29.54
RO5 Violation  0