Drug Information

Drug ID:  NPD3721
Drug Name:  Perhexiline Maleate
Molecular Formula:  C19H35N.C4H4O4
Canonical SMILES:  C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=CC(=O)O
Standard InCHI:  InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InCHIKey:  JDZOTSLZMQDFLG-BTJKTKAUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3721

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 0.7551 NPC15231
Intermediate Similarity 0.7143 NPC167301
Intermediate Similarity 0.7143 NPC469970
Remote Similarity 0.6984 NPC53276
Remote Similarity 0.6939 NPC473035
Remote Similarity 0.6818 NPC271640
Remote Similarity 0.6667 NPC39308
Remote Similarity 0.6571 NPC17770
Remote Similarity 0.6562 NPC472544
Remote Similarity 0.6552 NPC243635
Remote Similarity 0.6552 NPC151004
Remote Similarity 0.6552 NPC228980
Remote Similarity 0.6531 NPC203203
Remote Similarity 0.6486 NPC12035
Remote Similarity 0.6479 NPC477002
Remote Similarity 0.6389 NPC25110
Remote Similarity 0.6349 NPC21781
Remote Similarity 0.6275 NPC326791
Remote Similarity 0.6207 NPC201713
Remote Similarity 0.6164 NPC174803
Remote Similarity 0.6164 NPC259989
Remote Similarity 0.6026 NPC153734
Remote Similarity 0.5974 NPC152039
Remote Similarity 0.5974 NPC118329
Remote Similarity 0.5974 NPC329782
Remote Similarity 0.5938 NPC231129
Remote Similarity 0.5921 NPC211322
Remote Similarity 0.5902 NPC472828
Remote Similarity 0.5897 NPC472312
Remote Similarity 0.5882 NPC74599
Remote Similarity 0.5849 NPC471440
Remote Similarity 0.5849 NPC471575
Remote Similarity 0.5846 NPC82919
Remote Similarity 0.5833 NPC21157
Remote Similarity 0.5738 NPC212905
Remote Similarity 0.5694 NPC120167
Remote Similarity 0.5694 NPC473442
Remote Similarity 0.5616 NPC110615

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  277.28
ALogP  -2.6915
MLogP  3.44
XLogP  7.471
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  12.03
RO5 Violation  1