Drug Information

Drug ID:  NPD401
Drug Name:  Spermine
Molecular Formula:  C10H26N4
Canonical SMILES:  NCCCNCCCCNCCCN
Standard InCHI:  InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Standard InCHIKey:  PFNFFQXMRSDOHW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD401

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 NPC95589
High Similarity 0.9286 NPC152949
High Similarity 0.9286 NPC193536
High Similarity 0.9 NPC320889
High Similarity 0.8929 NPC27675
High Similarity 0.8621 NPC270175
Intermediate Similarity 0.8485 NPC74599
Intermediate Similarity 0.7778 NPC240230
Intermediate Similarity 0.75 NPC326791
Intermediate Similarity 0.7419 NPC232311
Intermediate Similarity 0.7368 NPC319114
Intermediate Similarity 0.7105 NPC321202
Remote Similarity 0.697 NPC21157
Remote Similarity 0.6897 NPC119368
Remote Similarity 0.6786 NPC28081
Remote Similarity 0.6786 NPC309330
Remote Similarity 0.6667 NPC163099
Remote Similarity 0.6579 NPC473035
Remote Similarity 0.6579 NPC270319
Remote Similarity 0.6429 NPC309715
Remote Similarity 0.641 NPC167301
Remote Similarity 0.6333 NPC306277
Remote Similarity 0.6207 NPC27869
Remote Similarity 0.6098 NPC15231
Remote Similarity 0.6053 NPC203203
Remote Similarity 0.5882 NPC313882
Remote Similarity 0.5667 NPC258096
Remote Similarity 0.5625 NPC83032
Remote Similarity 0.5625 NPC125872

Drug Structure

External Identifiers

TTD   DNC010766
DrugBank   DB00127
ChEMBL   CHEMBL23194
IUPHAR/BPS  
PharmaGKB   PA164781199
KEGG Drug  
PubChem CID   1103
ChEBI   15746
CAS Number  71-44-3

Drug Properties

Molecular Weight  202.22
ALogP  -3.423
MLogP  2.12
XLogP  -0.682
HDA  4
HBD  4
Rotatable Bonds  13
TPSA  76.1
RO5 Violation  1