Drug Information

Drug ID:  NPD1833
Drug Name:  Pentolinium
Molecular Formula:  C15H32N2
Canonical SMILES:  C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
Standard InCHI:  InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
Standard InCHIKey:  XSBSKEQEUFOSDD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1833

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 0.8108 NPC166030
Remote Similarity 0.6585 NPC471575
Remote Similarity 0.6585 NPC471440
Remote Similarity 0.6053 NPC320889
Remote Similarity 0.6 NPC471607
Remote Similarity 0.5952 NPC326791
Remote Similarity 0.5938 NPC258096
Remote Similarity 0.5854 NPC74599
Remote Similarity 0.5849 NPC471605
Remote Similarity 0.5849 NPC471443
Remote Similarity 0.5769 NPC471442
Remote Similarity 0.5769 NPC471423
Remote Similarity 0.575 NPC323644
Remote Similarity 0.5676 NPC232311
Remote Similarity 0.5676 NPC270175
Remote Similarity 0.5676 NPC152949

Drug Structure

External Identifiers

TTD   DAP001144
DrugBank   DB01090
ChEMBL   CHEMBL1271
IUPHAR/BPS  
PharmaGKB   PA164777033
KEGG Drug  
PubChem CID   5850
ChEBI   347401
CAS Number  144-44-5

Drug Properties

Molecular Weight  240.26
ALogP  -4.6296
MLogP  2.89
XLogP  1.62
HDA  0
HBD  0
Rotatable Bonds  8
TPSA  0
RO5 Violation  0