Drug Information

Drug ID:  NPD8865
Drug Name:  
Molecular Formula:  C5H9NO2
Canonical SMILES:  OC(=O)[C@@H]1CCCN1
Standard InCHI:  "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"
Standard InCHIKey:  ONIBWKKTOPOVIA-BYPYZUCNSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8865

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 NPC11433
High Similarity 1.0 NPC302003
High Similarity 1.0 NPC245346
High Similarity 1.0 NPC605548
High Similarity 1.0 NPC606538
Intermediate Similarity 0.8261 NPC276928
Intermediate Similarity 0.8261 NPC64250
Intermediate Similarity 0.8261 NPC14776
Intermediate Similarity 0.8261 NPC268927
Intermediate Similarity 0.7143 NPC155156
Intermediate Similarity 0.7143 NPC602396
Remote Similarity 0.6087 NPC570747
Remote Similarity 0.5862 NPC109409
Remote Similarity 0.5556 NPC268432
Remote Similarity 0.5556 NPC317518
Remote Similarity 0.5556 NPC530105
Remote Similarity 0.5556 NPC559685
Remote Similarity 0.5556 NPC604869
Remote Similarity 0.5517 NPC326870
Remote Similarity 0.5517 NPC538525
Remote Similarity 0.5429 NPC259105
Remote Similarity 0.5385 NPC140872
Remote Similarity 0.5385 NPC93081
Remote Similarity 0.5385 NPC326391
Remote Similarity 0.5385 NPC611983
Remote Similarity 0.5357 NPC78312
Remote Similarity 0.5357 NPC135539
Remote Similarity 0.5357 NPC58394
Remote Similarity 0.5357 NPC196359
Remote Similarity 0.5357 NPC154064
Remote Similarity 0.5357 NPC221764
Remote Similarity 0.5357 NPC604380
Remote Similarity 0.5333 NPC107224
Remote Similarity 0.5333 NPC287918
Remote Similarity 0.5333 NPC237987
Remote Similarity 0.5333 NPC536776
Remote Similarity 0.5333 NPC553250
Remote Similarity 0.5333 NPC571621
Remote Similarity 0.5333 NPC596409
Remote Similarity 0.5185 NPC322327
Remote Similarity 0.5185 NPC15864
Remote Similarity 0.5152 NPC328760
Remote Similarity 0.5135 NPC304116

Drug Structure

External Identifiers

TTD   DAP000198
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   145742
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  115.06
ALogP  -1.3817
MLogP  1.68
XLogP  -0.185
HDA  3
HBD  2
Rotatable Bonds  2
TPSA  49.33
RO5 Violation  0