Drug Information

Drug ID:  NPD9451
Drug Name:  
Molecular Formula:  C8H17N3O2
Canonical SMILES:  CC(=N)NCCCCC(C(=O)O)N
Standard InCHI:  "InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)"
Standard InCHIKey:  ONYFNWIHJBLQKE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9451

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC478850
High Similarity 1.0 NPC609636
Intermediate Similarity 0.7027 NPC278881
Remote Similarity 0.6842 NPC53738
Remote Similarity 0.6176 NPC112889
Remote Similarity 0.6053 NPC132417
Remote Similarity 0.5676 NPC8086
Remote Similarity 0.5641 NPC226453
Remote Similarity 0.5641 NPC118429
Remote Similarity 0.5641 NPC103130
Remote Similarity 0.5641 NPC120635
Remote Similarity 0.5641 NPC211895
Remote Similarity 0.5641 NPC611844
Remote Similarity 0.5294 NPC167986
Remote Similarity 0.5294 NPC188825
Remote Similarity 0.5294 NPC56112
Remote Similarity 0.5294 NPC291186
Remote Similarity 0.5294 NPC609612
Remote Similarity 0.5238 NPC38059
Remote Similarity 0.5238 NPC608429
Remote Similarity 0.5152 NPC292388
Remote Similarity 0.5152 NPC317178
Remote Similarity 0.5152 NPC264169
Remote Similarity 0.5152 NPC279901
Remote Similarity 0.5152 NPC232343
Remote Similarity 0.5152 NPC549559
Remote Similarity 0.5152 NPC601942
Remote Similarity 0.5143 NPC282102
Remote Similarity 0.5143 NPC81865
Remote Similarity 0.5143 NPC292996
Remote Similarity 0.5116 NPC327985
Remote Similarity 0.5116 NPC478501
Remote Similarity 0.5116 NPC133183
Remote Similarity 0.5116 NPC603044
Remote Similarity 0.5116 NPC611659

Drug Structure

External Identifiers

TTD   DNC008173
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   17793159
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  187.13
ALogP  -2.4659
MLogP  1.79
XLogP  -2.005
HDA  5
HBD  4
Rotatable Bonds  10
TPSA  99.2
RO5 Violation  0