Drug Information

Drug ID:  NPD8622
Drug Name:  VX-366
Molecular Formula:  C4H9NO
Canonical SMILES:  CC(C(=N)O)C
Standard InCHI:  InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
Standard InCHIKey:  WFKAJVHLWXSISD-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8622

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
High Similarity 1.0 NPC254685
Intermediate Similarity 0.7742 NPC95174
Intermediate Similarity 0.7308 NPC85447
Intermediate Similarity 0.7 NPC61558
Remote Similarity 0.6667 NPC277333
Remote Similarity 0.6471 NPC328698
Remote Similarity 0.6429 NPC165568
Remote Similarity 0.6316 NPC327250
Remote Similarity 0.6316 NPC28394
Remote Similarity 0.6316 NPC31557
Remote Similarity 0.5862 NPC88839
Remote Similarity 0.5862 NPC318463
Remote Similarity 0.5862 NPC319972
Remote Similarity 0.5789 NPC25237
Remote Similarity 0.5758 NPC65940
Remote Similarity 0.5714 NPC313303
Remote Similarity 0.5667 NPC13890
Remote Similarity 0.5625 NPC199978

Drug Structure

External Identifiers

TTD   DIB009483
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  87.07
ALogP  0.6527
MLogP  1.68
XLogP  0.872
HDA  2
HBD  2
Rotatable Bonds  4
TPSA  44.08
RO5 Violation  0