Drug Information

Drug ID:  NPD297
Drug Name:  Betanidine
Molecular Formula:  C10H15N3
Canonical SMILES:  CNC(=NC)NCc1ccccc1
Standard InCHI:  InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)
Standard InCHIKey:  NIVZHWNOUVJHKV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD297

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 0.8696 NPC471319
High Similarity 0.8696 NPC471320
High Similarity 0.8675 NPC12857
High Similarity 0.8587 NPC108339
Intermediate Similarity 0.8478 NPC469330
Intermediate Similarity 0.828 NPC322040
Intermediate Similarity 0.8095 NPC98976
Intermediate Similarity 0.8 NPC271642
Intermediate Similarity 0.8 NPC139658
Intermediate Similarity 0.7895 NPC7067
Intermediate Similarity 0.7889 NPC169016
Intermediate Similarity 0.7831 NPC219246
Intermediate Similarity 0.7717 NPC258046
Intermediate Similarity 0.7701 NPC98269
Intermediate Similarity 0.7701 NPC325662
Intermediate Similarity 0.7558 NPC299134
Intermediate Similarity 0.7412 NPC229235
Intermediate Similarity 0.7391 NPC104070
Intermediate Similarity 0.7356 NPC112609
Intermediate Similarity 0.7356 NPC122327
Intermediate Similarity 0.7356 NPC113000
Intermediate Similarity 0.7273 NPC276699
Intermediate Similarity 0.7241 NPC244738
Intermediate Similarity 0.7204 NPC119677
Intermediate Similarity 0.7111 NPC290638
Intermediate Similarity 0.71 NPC329430
Intermediate Similarity 0.7048 NPC469974
Remote Similarity 0.6944 NPC164802
Remote Similarity 0.6937 NPC314141
Remote Similarity 0.6907 NPC473031
Remote Similarity 0.68 NPC470926
Remote Similarity 0.6792 NPC474430
Remote Similarity 0.6771 NPC133162
Remote Similarity 0.6768 NPC470877
Remote Similarity 0.67 NPC141139
Remote Similarity 0.67 NPC121872
Remote Similarity 0.67 NPC209764
Remote Similarity 0.67 NPC74936
Remote Similarity 0.67 NPC471307
Remote Similarity 0.67 NPC78041
Remote Similarity 0.67 NPC159178
Remote Similarity 0.6667 NPC474088
Remote Similarity 0.6632 NPC231986
Remote Similarity 0.6538 NPC317400
Remote Similarity 0.6525 NPC326232
Remote Similarity 0.6522 NPC288232
Remote Similarity 0.6505 NPC471309
Remote Similarity 0.6495 NPC134825
Remote Similarity 0.6452 NPC471321
Remote Similarity 0.6452 NPC471306
Remote Similarity 0.64 NPC471638
Remote Similarity 0.64 NPC262295
Remote Similarity 0.6393 NPC52764
Remote Similarity 0.6389 NPC329375
Remote Similarity 0.6389 NPC291610
Remote Similarity 0.6386 NPC269586
Remote Similarity 0.6373 NPC78154
Remote Similarity 0.6339 NPC77294
Remote Similarity 0.6337 NPC111233
Remote Similarity 0.6337 NPC30445
Remote Similarity 0.6337 NPC12429
Remote Similarity 0.6311 NPC245259
Remote Similarity 0.631 NPC120441
Remote Similarity 0.631 NPC300345
Remote Similarity 0.631 NPC212114
Remote Similarity 0.631 NPC65873
Remote Similarity 0.63 NPC203076
Remote Similarity 0.6275 NPC173991
Remote Similarity 0.6273 NPC275467
Remote Similarity 0.6265 NPC149436
Remote Similarity 0.6265 NPC277704
Remote Similarity 0.6262 NPC317642
Remote Similarity 0.625 NPC473661
Remote Similarity 0.6239 NPC327226
Remote Similarity 0.6239 NPC239854
Remote Similarity 0.6238 NPC60408
Remote Similarity 0.6238 NPC17497
Remote Similarity 0.6238 NPC305602
Remote Similarity 0.6235 NPC8235
Remote Similarity 0.6224 NPC14326
Remote Similarity 0.6216 NPC143516
Remote Similarity 0.6216 NPC474695
Remote Similarity 0.6214 NPC191444
Remote Similarity 0.621 NPC252794
Remote Similarity 0.6198 NPC273830
Remote Similarity 0.619 NPC198841
Remote Similarity 0.6186 NPC475289
Remote Similarity 0.6186 NPC125416
Remote Similarity 0.6186 NPC475573
Remote Similarity 0.6163 NPC169110
Remote Similarity 0.6163 NPC147062
Remote Similarity 0.6161 NPC130898
Remote Similarity 0.6161 NPC474973
Remote Similarity 0.6161 NPC474804
Remote Similarity 0.616 NPC145754
Remote Similarity 0.6154 NPC226438
Remote Similarity 0.6136 NPC50266
Remote Similarity 0.6132 NPC303045
Remote Similarity 0.6132 NPC161972
Remote Similarity 0.6126 NPC147000
Remote Similarity 0.6126 NPC226778
Remote Similarity 0.6126 NPC150254
Remote Similarity 0.6126 NPC304761
Remote Similarity 0.6117 NPC176858
Remote Similarity 0.6102 NPC101139
Remote Similarity 0.6098 NPC328683
Remote Similarity 0.6098 NPC283130
Remote Similarity 0.6094 NPC476687
Remote Similarity 0.6094 NPC476689
Remote Similarity 0.6094 NPC476685
Remote Similarity 0.6092 NPC54368
Remote Similarity 0.6092 NPC210849
Remote Similarity 0.6092 NPC310758
Remote Similarity 0.6092 NPC238023
Remote Similarity 0.6092 NPC248705
Remote Similarity 0.6092 NPC150196
Remote Similarity 0.6092 NPC135924
Remote Similarity 0.608 NPC477937
Remote Similarity 0.6075 NPC25565
Remote Similarity 0.6071 NPC67043
Remote Similarity 0.6071 NPC476198
Remote Similarity 0.6068 NPC187036
Remote Similarity 0.6058 NPC316108
Remote Similarity 0.6053 NPC302790
Remote Similarity 0.6053 NPC473676
Remote Similarity 0.605 NPC313673
Remote Similarity 0.6047 NPC114327
Remote Similarity 0.6047 NPC36357
Remote Similarity 0.6047 NPC471322
Remote Similarity 0.6047 NPC64270
Remote Similarity 0.604 NPC3210
Remote Similarity 0.6038 NPC291070
Remote Similarity 0.6038 NPC246757
Remote Similarity 0.6036 NPC471317
Remote Similarity 0.6036 NPC164859
Remote Similarity 0.6036 NPC202613
Remote Similarity 0.6036 NPC471310
Remote Similarity 0.6023 NPC29680
Remote Similarity 0.6022 NPC125144
Remote Similarity 0.6022 NPC121708
Remote Similarity 0.6019 NPC473501
Remote Similarity 0.6019 NPC475439
Remote Similarity 0.6019 NPC472258
Remote Similarity 0.6018 NPC327481
Remote Similarity 0.6 NPC313449
Remote Similarity 0.5981 NPC58674
Remote Similarity 0.5978 NPC200936
Remote Similarity 0.5955 NPC88566
Remote Similarity 0.5954 NPC314835
Remote Similarity 0.595 NPC320656
Remote Similarity 0.5943 NPC108800
Remote Similarity 0.5932 NPC296163
Remote Similarity 0.5923 NPC101165
Remote Similarity 0.5922 NPC53492
Remote Similarity 0.5909 NPC246588
Remote Similarity 0.5905 NPC172128
Remote Similarity 0.5897 NPC275410
Remote Similarity 0.5897 NPC475013
Remote Similarity 0.5889 NPC32312
Remote Similarity 0.5889 NPC198023
Remote Similarity 0.5889 NPC155172
Remote Similarity 0.5888 NPC71140
Remote Similarity 0.5888 NPC474974
Remote Similarity 0.5887 NPC469975
Remote Similarity 0.5882 NPC229477
Remote Similarity 0.5877 NPC473498
Remote Similarity 0.5872 NPC311242
Remote Similarity 0.5862 NPC24777
Remote Similarity 0.5859 NPC192623
Remote Similarity 0.5859 NPC311753
Remote Similarity 0.5856 NPC29601
Remote Similarity 0.5852 NPC2823
Remote Similarity 0.5843 NPC22786
Remote Similarity 0.5843 NPC200745
Remote Similarity 0.5843 NPC71009
Remote Similarity 0.5843 NPC66517
Remote Similarity 0.5833 NPC301874
Remote Similarity 0.5833 NPC20142
Remote Similarity 0.5833 NPC215351
Remote Similarity 0.5833 NPC256452
Remote Similarity 0.5826 NPC79618
Remote Similarity 0.5826 NPC434
Remote Similarity 0.5824 NPC178527
Remote Similarity 0.5821 NPC125746
Remote Similarity 0.5818 NPC303611
Remote Similarity 0.5818 NPC164514
Remote Similarity 0.5818 NPC108606
Remote Similarity 0.5818 NPC322598
Remote Similarity 0.5818 NPC290515
Remote Similarity 0.5818 NPC226096
Remote Similarity 0.5814 NPC226662
Remote Similarity 0.5806 NPC475915
Remote Similarity 0.58 NPC307456
Remote Similarity 0.5798 NPC476048
Remote Similarity 0.5778 NPC45756
Remote Similarity 0.5778 NPC21211
Remote Similarity 0.5778 NPC113670
Remote Similarity 0.5773 NPC110264
Remote Similarity 0.5769 NPC198747
Remote Similarity 0.5766 NPC12730

Drug Structure

External Identifiers

TTD   DAP000047
DrugBank   DB00217
ChEMBL   CHEMBL1201260
IUPHAR/BPS   7618
PharmaGKB   PA164743235
KEGG Drug   D01603
PubChem CID   2368
ChEBI   37937
CAS Number  55-73-2

Drug Properties

Molecular Weight  177.13
ALogP  -0.5896
MLogP  2.23
XLogP  3.156
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  36.42
RO5 Violation  0