Drug Information

Drug ID:  NPD243
Drug Name:  Debrisoquin
Molecular Formula:  C10H13N3
Canonical SMILES:  NC(=N)N1CCc2c(C1)cccc2
Standard InCHI:  InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
Standard InCHIKey:  JWPGJSVJDAJRLW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD243

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
High Similarity 1.0 NPC322040
High Similarity 0.8636 NPC104070
High Similarity 0.8556 NPC258046
Intermediate Similarity 0.7938 NPC469330
Intermediate Similarity 0.7917 NPC470926
Intermediate Similarity 0.7857 NPC329430
Intermediate Similarity 0.7768 NPC326232
Intermediate Similarity 0.7742 NPC169016
Intermediate Similarity 0.7727 NPC98976
Intermediate Similarity 0.7677 NPC108339
Intermediate Similarity 0.7667 NPC12857
Intermediate Similarity 0.764 NPC271642
Intermediate Similarity 0.76 NPC471320
Intermediate Similarity 0.76 NPC471319
Intermediate Similarity 0.7273 NPC219246
Intermediate Similarity 0.7253 NPC139658
Intermediate Similarity 0.7238 NPC239854
Intermediate Similarity 0.7228 NPC7067
Intermediate Similarity 0.7174 NPC98269
Intermediate Similarity 0.7174 NPC325662
Intermediate Similarity 0.7083 NPC119677
Intermediate Similarity 0.7079 NPC229235
Intermediate Similarity 0.7033 NPC299134
Remote Similarity 0.6944 NPC469974
Remote Similarity 0.6923 NPC244738
Remote Similarity 0.6848 NPC112609
Remote Similarity 0.6848 NPC122327
Remote Similarity 0.6848 NPC113000
Remote Similarity 0.6847 NPC164802
Remote Similarity 0.6837 NPC133162
Remote Similarity 0.68 NPC305602
Remote Similarity 0.68 NPC17497
Remote Similarity 0.6774 NPC276699
Remote Similarity 0.6759 NPC291610
Remote Similarity 0.6727 NPC474695
Remote Similarity 0.6701 NPC231986
Remote Similarity 0.6696 NPC314141
Remote Similarity 0.6632 NPC290638
Remote Similarity 0.6566 NPC474088
Remote Similarity 0.6529 NPC475915
Remote Similarity 0.6477 NPC71009
Remote Similarity 0.6476 NPC108800
Remote Similarity 0.6471 NPC60408
Remote Similarity 0.6471 NPC473031
Remote Similarity 0.6455 NPC329375
Remote Similarity 0.6442 NPC191444
Remote Similarity 0.6441 NPC288232
Remote Similarity 0.6404 NPC302790
Remote Similarity 0.64 NPC252794
Remote Similarity 0.6364 NPC310758
Remote Similarity 0.6364 NPC238023
Remote Similarity 0.6346 NPC470877
Remote Similarity 0.6346 NPC176858
Remote Similarity 0.6333 NPC291066
Remote Similarity 0.6321 NPC473661
Remote Similarity 0.6316 NPC79618
Remote Similarity 0.6316 NPC434
Remote Similarity 0.6292 NPC66517
Remote Similarity 0.6286 NPC471307
Remote Similarity 0.6286 NPC121872
Remote Similarity 0.6286 NPC209764
Remote Similarity 0.6286 NPC141139
Remote Similarity 0.6286 NPC78041
Remote Similarity 0.6286 NPC159178
Remote Similarity 0.6286 NPC74936
Remote Similarity 0.626 NPC314192
Remote Similarity 0.625 NPC30445
Remote Similarity 0.6239 NPC472258
Remote Similarity 0.6237 NPC200936
Remote Similarity 0.6231 NPC101165
Remote Similarity 0.6222 NPC21211
Remote Similarity 0.6216 NPC474582
Remote Similarity 0.6214 NPC203076
Remote Similarity 0.6204 NPC256452
Remote Similarity 0.6198 NPC313449
Remote Similarity 0.6174 NPC55529
Remote Similarity 0.6154 NPC155172
Remote Similarity 0.6154 NPC471638
Remote Similarity 0.6148 NPC264580
Remote Similarity 0.614 NPC473418
Remote Similarity 0.6129 NPC273830
Remote Similarity 0.6116 NPC313673
Remote Similarity 0.6111 NPC217277
Remote Similarity 0.6111 NPC471309
Remote Similarity 0.6106 NPC474430
Remote Similarity 0.6098 NPC143603
Remote Similarity 0.6094 NPC145754
Remote Similarity 0.6092 NPC198841
Remote Similarity 0.6075 NPC226438
Remote Similarity 0.6064 NPC139416
Remote Similarity 0.6064 NPC246822
Remote Similarity 0.6064 NPC213570
Remote Similarity 0.6063 NPC52764
Remote Similarity 0.6053 NPC275467
Remote Similarity 0.6044 NPC113670
Remote Similarity 0.6044 NPC50266
Remote Similarity 0.6043 NPC204141
Remote Similarity 0.6032 NPC283130
Remote Similarity 0.6032 NPC328683
Remote Similarity 0.6031 NPC282398
Remote Similarity 0.6023 NPC120441
Remote Similarity 0.6023 NPC212114
Remote Similarity 0.6023 NPC300345
Remote Similarity 0.6023 NPC65873
Remote Similarity 0.6022 NPC6107
Remote Similarity 0.602 NPC110264
Remote Similarity 0.6016 NPC320656
Remote Similarity 0.6 NPC72670
Remote Similarity 0.6 NPC262295
Remote Similarity 0.6 NPC263385
Remote Similarity 0.6 NPC246588
Remote Similarity 0.6 NPC476198
Remote Similarity 0.6 NPC251490
Remote Similarity 0.6 NPC187036
Remote Similarity 0.6 NPC143516
Remote Similarity 0.6 NPC135924
Remote Similarity 0.5983 NPC77294
Remote Similarity 0.5977 NPC149436
Remote Similarity 0.5968 NPC91958
Remote Similarity 0.5955 NPC114327
Remote Similarity 0.5955 NPC36357
Remote Similarity 0.5948 NPC130898
Remote Similarity 0.5948 NPC474973
Remote Similarity 0.5948 NPC474804
Remote Similarity 0.5943 NPC12429
Remote Similarity 0.5943 NPC111233
Remote Similarity 0.5941 NPC475289
Remote Similarity 0.5941 NPC475573
Remote Similarity 0.5938 NPC158028
Remote Similarity 0.5938 NPC87099
Remote Similarity 0.5938 NPC135433
Remote Similarity 0.5938 NPC39799
Remote Similarity 0.5938 NPC193578
Remote Similarity 0.5938 NPC1008
Remote Similarity 0.5938 NPC280135
Remote Similarity 0.5938 NPC226999
Remote Similarity 0.5934 NPC22786
Remote Similarity 0.5934 NPC29680
Remote Similarity 0.5932 NPC24777
Remote Similarity 0.5926 NPC245259
Remote Similarity 0.5914 NPC289915
Remote Similarity 0.5914 NPC113837
Remote Similarity 0.5909 NPC303045
Remote Similarity 0.5909 NPC161972
Remote Similarity 0.5909 NPC269586
Remote Similarity 0.5906 NPC329825
Remote Similarity 0.5902 NPC101139
Remote Similarity 0.5893 NPC317642
Remote Similarity 0.5888 NPC173991
Remote Similarity 0.5876 NPC54269
Remote Similarity 0.5876 NPC1901
Remote Similarity 0.587 NPC88566
Remote Similarity 0.5868 NPC296163
Remote Similarity 0.5862 NPC167336
Remote Similarity 0.5856 NPC317400
Remote Similarity 0.5854 NPC125416
Remote Similarity 0.5851 NPC267443
Remote Similarity 0.5847 NPC473676
Remote Similarity 0.5833 NPC78154
Remote Similarity 0.5833 NPC316108
Remote Similarity 0.5833 NPC172128
Remote Similarity 0.5825 NPC14326
Remote Similarity 0.5824 NPC150196
Remote Similarity 0.5824 NPC210849
Remote Similarity 0.5824 NPC54368
Remote Similarity 0.5824 NPC248705
Remote Similarity 0.5821 NPC313352
Remote Similarity 0.5818 NPC71140
Remote Similarity 0.5818 NPC474974
Remote Similarity 0.5816 NPC258492
Remote Similarity 0.5816 NPC96835
Remote Similarity 0.5812 NPC45033
Remote Similarity 0.581 NPC229477
Remote Similarity 0.5806 NPC192209
Remote Similarity 0.5806 NPC32312
Remote Similarity 0.5806 NPC198023
Remote Similarity 0.5804 NPC311242
Remote Similarity 0.5798 NPC158854
Remote Similarity 0.5795 NPC277704
Remote Similarity 0.5784 NPC192623
Remote Similarity 0.5778 NPC8235
Remote Similarity 0.5773 NPC121708
Remote Similarity 0.5773 NPC125144
Remote Similarity 0.5769 NPC134825
Remote Similarity 0.5769 NPC166424
Remote Similarity 0.5769 NPC245244
Remote Similarity 0.5769 NPC146373
Remote Similarity 0.5766 NPC125746
Remote Similarity 0.5761 NPC200745
Remote Similarity 0.576 NPC240136
Remote Similarity 0.576 NPC471402
Remote Similarity 0.576 NPC297486
Remote Similarity 0.5758 NPC226662
Remote Similarity 0.5758 NPC471321
Remote Similarity 0.5758 NPC471306
Remote Similarity 0.5758 NPC307195
Remote Similarity 0.5752 NPC322598
Remote Similarity 0.5746 NPC471322
Remote Similarity 0.5745 NPC178527
Remote Similarity 0.5739 NPC327226

Drug Structure

External Identifiers

TTD   DAP000125
DrugBank   DB04840
ChEMBL   CHEMBL169901
IUPHAR/BPS  
PharmaGKB   PA452616
KEGG Drug  
PubChem CID   2966
ChEBI   34665
CAS Number  1131-64-2

Drug Properties

Molecular Weight  175.11
ALogP  -0.1907
MLogP  2.23
XLogP  3.245
HDA  3
HBD  2
Rotatable Bonds  2
TPSA  53.11
RO5 Violation  0