Drug Information

Drug ID:  NPD9405
Drug Name:  Decitabine
Molecular Formula:  C8H12N4O4
Canonical SMILES:  OC[C@H]1O[C@H](C[C@@H]1O)n1cnc(=N)nc1O
Standard InCHI:  InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
Standard InCHIKey:  XAUDJQYHKZQPEU-KVQBGUIXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9405

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 0.8472 NPC315806
Intermediate Similarity 0.8101 NPC229249
Intermediate Similarity 0.7805 NPC190334
Intermediate Similarity 0.7805 NPC62927
Intermediate Similarity 0.7711 NPC328806
Intermediate Similarity 0.7273 NPC329384
Intermediate Similarity 0.7215 NPC329077
Intermediate Similarity 0.7191 NPC6166
Intermediate Similarity 0.7191 NPC280946
Intermediate Similarity 0.7191 NPC226769
Intermediate Similarity 0.7125 NPC325902
Intermediate Similarity 0.7111 NPC120887
Intermediate Similarity 0.7111 NPC90240
Intermediate Similarity 0.7065 NPC328914
Intermediate Similarity 0.7033 NPC328779
Remote Similarity 0.6706 NPC106780
Remote Similarity 0.6628 NPC112842
Remote Similarity 0.6628 NPC71339
Remote Similarity 0.6588 NPC319753
Remote Similarity 0.6552 NPC325723
Remote Similarity 0.6477 NPC89051
Remote Similarity 0.6477 NPC43246
Remote Similarity 0.6404 NPC163352
Remote Similarity 0.6404 NPC210456
Remote Similarity 0.6389 NPC293551
Remote Similarity 0.6264 NPC315063
Remote Similarity 0.6264 NPC171116
Remote Similarity 0.6203 NPC316445
Remote Similarity 0.6196 NPC324390
Remote Similarity 0.6129 NPC320249
Remote Similarity 0.6129 NPC322594
Remote Similarity 0.6129 NPC327344
Remote Similarity 0.6118 NPC314968
Remote Similarity 0.6118 NPC314772
Remote Similarity 0.61 NPC239705
Remote Similarity 0.61 NPC314398
Remote Similarity 0.61 NPC314413
Remote Similarity 0.604 NPC62845
Remote Similarity 0.604 NPC92874
Remote Similarity 0.604 NPC166242
Remote Similarity 0.604 NPC322449
Remote Similarity 0.604 NPC189854
Remote Similarity 0.6 NPC224624
Remote Similarity 0.6 NPC17892
Remote Similarity 0.6 NPC36985
Remote Similarity 0.6 NPC318166
Remote Similarity 0.6 NPC324516
Remote Similarity 0.598 NPC10897
Remote Similarity 0.598 NPC325900
Remote Similarity 0.5938 NPC73765
Remote Similarity 0.5938 NPC283698
Remote Similarity 0.5938 NPC317639
Remote Similarity 0.589 NPC275727
Remote Similarity 0.5802 NPC126664
Remote Similarity 0.5802 NPC34291
Remote Similarity 0.578 NPC313813
Remote Similarity 0.5745 NPC109188
Remote Similarity 0.5625 NPC233034

Drug Structure

External Identifiers

TTD   DAP000641
DrugBank   DB01262
ChEMBL   CHEMBL1201129
IUPHAR/BPS   6805
PharmaGKB   PA164749631
KEGG Drug   D03665
PubChem CID   451668
ChEBI   50131
CAS Number  2353-33-5

Drug Properties

Molecular Weight  228.09
ALogP  -2.1677
MLogP  1.46
XLogP  -0.704
HDA  8
HBD  4
Rotatable Bonds  5
TPSA  121.73
RO5 Violation  0