Drug Information

Drug ID:  NPD9675
Drug Name:  Isometheptene
Molecular Formula:  C9H19N
Canonical SMILES:  CNC(CCC=C(C)C)C
Standard InCHI:  InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
Standard InCHIKey:  XVQUOJBERHHONY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9675

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 0.7255 NPC153280
Remote Similarity 0.6393 NPC325268
Remote Similarity 0.6226 NPC106990
Remote Similarity 0.6226 NPC32934
Remote Similarity 0.6136 NPC13217
Remote Similarity 0.5968 NPC472544
Remote Similarity 0.5962 NPC188989
Remote Similarity 0.5952 NPC270175
Remote Similarity 0.5814 NPC138113
Remote Similarity 0.5814 NPC115959
Remote Similarity 0.5814 NPC123965
Remote Similarity 0.5714 NPC167301
Remote Similarity 0.5686 NPC253366
Remote Similarity 0.5686 NPC97568
Remote Similarity 0.5682 NPC60288
Remote Similarity 0.5652 NPC26932
Remote Similarity 0.5616 NPC211322
Remote Similarity 0.5606 NPC477460
Remote Similarity 0.5606 NPC76869

Drug Structure

External Identifiers

TTD   DNAP001388
DrugBank   DB06706
ChEMBL   CHEMBL1697841
IUPHAR/BPS  
PharmaGKB   PA165958379
KEGG Drug  
PubChem CID   22297
ChEBI   134765
CAS Number  503-01-5

Drug Properties

Molecular Weight  141.15
ALogP  1.2066
MLogP  2.34
XLogP  2.423
HDA  1
HBD  1
Rotatable Bonds  8
TPSA  12.03
RO5 Violation  0