Drug Information

Drug ID:  NPD8784
Drug Name:  
Molecular Formula:  C5H10N2O2
Canonical SMILES:  C[C@@H]1CN(C(=O)[C@@H]1N)O
Standard InCHI:  InChI=1S/C5H10N2O2/c1-3-2-7(9)5(8)4(3)6/h3-4,9H,2,6H2,1H3/t3-,4-/m1/s1
Standard InCHIKey:  SKYSFPFYQBZGDC-QWWZWVQMSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8784

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
Remote Similarity 0.6575 NPC327272
Remote Similarity 0.6338 NPC322274
Remote Similarity 0.6296 NPC234196
Remote Similarity 0.623 NPC204607
Remote Similarity 0.6143 NPC287693
Remote Similarity 0.5972 NPC250953
Remote Similarity 0.5946 NPC76297
Remote Similarity 0.5946 NPC214532
Remote Similarity 0.5946 NPC196007
Remote Similarity 0.5806 NPC17244
Remote Similarity 0.5789 NPC320221
Remote Similarity 0.5789 NPC266888
Remote Similarity 0.5789 NPC209156
Remote Similarity 0.5789 NPC256312
Remote Similarity 0.5789 NPC161774
Remote Similarity 0.5775 NPC473528
Remote Similarity 0.5775 NPC475397
Remote Similarity 0.5775 NPC207247
Remote Similarity 0.5775 NPC474907

Drug Structure

External Identifiers

TTD   DNC012251
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10313147
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  130.07
ALogP  -1.8571
MLogP  1.57
XLogP  -0.532
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  66.56
RO5 Violation  0