Drug Information

Drug ID:  NPD8810
Drug Name:  
Molecular Formula:  C5H12N2O3
Canonical SMILES:  N[C@H](C(=O)O)COCCN
Standard InCHI:  "InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1"
Standard InCHIKey:  SLTGLTLBIVDQKE-BYPYZUCNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8810

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 NPC181588
High Similarity 1.0 NPC507748
Remote Similarity 0.68 NPC228011
Remote Similarity 0.625 NPC302632
Remote Similarity 0.625 NPC204364
Remote Similarity 0.625 NPC602606
Remote Similarity 0.6071 NPC145235
Remote Similarity 0.6071 NPC255467
Remote Similarity 0.6071 NPC36287
Remote Similarity 0.6071 NPC275492
Remote Similarity 0.6071 NPC74758
Remote Similarity 0.6071 NPC283786
Remote Similarity 0.6 NPC573099
Remote Similarity 0.5862 NPC60206
Remote Similarity 0.5862 NPC539467
Remote Similarity 0.5862 NPC546041
Remote Similarity 0.5806 NPC76289
Remote Similarity 0.5667 NPC86555
Remote Similarity 0.5667 NPC209277
Remote Similarity 0.5667 NPC491300
Remote Similarity 0.5517 NPC214171
Remote Similarity 0.5484 NPC493374
Remote Similarity 0.5357 NPC114990
Remote Similarity 0.5357 NPC546066
Remote Similarity 0.5172 NPC326206
Remote Similarity 0.5172 NPC286989
Remote Similarity 0.5172 NPC601180
Remote Similarity 0.5172 NPC608503
Remote Similarity 0.5161 NPC608917

Drug Structure

External Identifiers

TTD   DIB007765
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  148.08
ALogP  -2.016
MLogP  1.46
XLogP  -4.213
HDA  5
HBD  3
Rotatable Bonds  8
TPSA  98.57
RO5 Violation  0