Drug Information

Drug ID:  NPD9372
Drug Name:  Troxacitabine
Molecular Formula:  C8H11N3O4
Canonical SMILES:  Oc1nc(=N)ccn1[C@@H]1CO[C@@H](O1)CO
Standard InCHI:  InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1
Standard InCHIKey:  RXRGZNYSEHTMHC-BQBZGAKWSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9372

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
Intermediate Similarity 0.7722 NPC469972
Intermediate Similarity 0.7356 NPC62927
Intermediate Similarity 0.7356 NPC190334
Intermediate Similarity 0.7209 NPC229249
Remote Similarity 0.6809 NPC280946
Remote Similarity 0.6809 NPC226769
Remote Similarity 0.6809 NPC6166
Remote Similarity 0.6737 NPC90240
Remote Similarity 0.6737 NPC120887
Remote Similarity 0.6667 NPC328779
Remote Similarity 0.6531 NPC328914
Remote Similarity 0.6526 NPC329384
Remote Similarity 0.6522 NPC328806
Remote Similarity 0.6389 NPC313813
Remote Similarity 0.5946 NPC212436
Remote Similarity 0.5789 NPC89051
Remote Similarity 0.5789 NPC43246
Remote Similarity 0.5638 NPC106780
Remote Similarity 0.5612 NPC315063

Drug Structure

External Identifiers

TTD   DIB004613
DrugBank   DB04961
ChEMBL   CHEMBL359164
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   134886
CAS Number  145918-75-8

Drug Properties

Molecular Weight  213.07
ALogP  -1.3268
MLogP  1.57
XLogP  -0.173
HDA  7
HBD  3
Rotatable Bonds  4
TPSA  98.37
RO5 Violation  0