Drug Information

Drug ID:  NPD9227
Drug Name:  milacemide
Molecular Formula:  C7H16N2O
Canonical SMILES:  CCCCCNCC(=N)O
Standard InCHI:  InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)
Standard InCHIKey:  GJNNXIYZWIZFRH-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9227

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 0.8293 NPC321202
Intermediate Similarity 0.8095 NPC319114
Intermediate Similarity 0.7436 NPC328698
Remote Similarity 0.6786 NPC314510
Remote Similarity 0.675 NPC320889
Remote Similarity 0.6429 NPC216415
Remote Similarity 0.6429 NPC328729
Remote Similarity 0.6429 NPC476537
Remote Similarity 0.641 NPC270175
Remote Similarity 0.641 NPC193536
Remote Similarity 0.641 NPC152949
Remote Similarity 0.6154 NPC27675
Remote Similarity 0.6136 NPC74599
Remote Similarity 0.6098 NPC21157
Remote Similarity 0.6098 NPC95589
Remote Similarity 0.587 NPC473035
Remote Similarity 0.587 NPC326791
Remote Similarity 0.587 NPC270319
Remote Similarity 0.5849 NPC110136
Remote Similarity 0.5818 NPC272396
Remote Similarity 0.5778 NPC203203
Remote Similarity 0.5745 NPC167301
Remote Similarity 0.5738 NPC315744
Remote Similarity 0.569 NPC189301
Remote Similarity 0.569 NPC176164
Remote Similarity 0.569 NPC204709
Remote Similarity 0.5686 NPC297220
Remote Similarity 0.5652 NPC69179
Remote Similarity 0.5645 NPC262615
Remote Similarity 0.561 NPC232311
Remote Similarity 0.56 NPC198301

Drug Structure

External Identifiers

TTD   DIB015084
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  144.13
ALogP  -1.5049
MLogP  1.9
XLogP  1.531
HDA  3
HBD  3
Rotatable Bonds  8
TPSA  56.11
RO5 Violation  0