Drug Information

Drug ID:  NPD9350
Drug Name:  Iobenguane
Molecular Formula:  C8H10IN3
Canonical SMILES:  NC(=N)NCc1cccc(c1)I
Standard InCHI:  InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
Standard InCHIKey:  PDWUPXJEEYOOTR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9350

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 0.8478 NPC322040
Intermediate Similarity 0.8478 NPC469330
Intermediate Similarity 0.8452 NPC12857
Intermediate Similarity 0.8191 NPC108339
Intermediate Similarity 0.8105 NPC471319
Intermediate Similarity 0.8105 NPC471320
Intermediate Similarity 0.7889 NPC169016
Intermediate Similarity 0.7882 NPC98976
Intermediate Similarity 0.7831 NPC219246
Intermediate Similarity 0.7791 NPC271642
Intermediate Similarity 0.7791 NPC139658
Intermediate Similarity 0.7717 NPC258046
Intermediate Similarity 0.7526 NPC7067
Intermediate Similarity 0.75 NPC325662
Intermediate Similarity 0.75 NPC98269
Intermediate Similarity 0.7412 NPC229235
Intermediate Similarity 0.7356 NPC299134
Intermediate Similarity 0.7204 NPC119677
Intermediate Similarity 0.7204 NPC104070
Intermediate Similarity 0.7159 NPC113000
Intermediate Similarity 0.7159 NPC112609
Intermediate Similarity 0.7159 NPC122327
Intermediate Similarity 0.71 NPC329430
Intermediate Similarity 0.7079 NPC276699
Intermediate Similarity 0.7045 NPC244738
Remote Similarity 0.6923 NPC290638
Remote Similarity 0.6786 NPC314141
Remote Similarity 0.6729 NPC469974
Remote Similarity 0.6667 NPC326232
Remote Similarity 0.6636 NPC164802
Remote Similarity 0.6634 NPC470926
Remote Similarity 0.6598 NPC133162
Remote Similarity 0.6566 NPC473031
Remote Similarity 0.6495 NPC474088
Remote Similarity 0.6458 NPC231986
Remote Similarity 0.6436 NPC470877
Remote Similarity 0.6373 NPC159178
Remote Similarity 0.6373 NPC209764
Remote Similarity 0.6373 NPC471307
Remote Similarity 0.6373 NPC78041
Remote Similarity 0.6373 NPC74936
Remote Similarity 0.6373 NPC121872
Remote Similarity 0.6373 NPC141139
Remote Similarity 0.633 NPC474430
Remote Similarity 0.6327 NPC134825
Remote Similarity 0.6265 NPC149436
Remote Similarity 0.6262 NPC317642
Remote Similarity 0.6239 NPC291610
Remote Similarity 0.6239 NPC329375
Remote Similarity 0.6238 NPC17497
Remote Similarity 0.6238 NPC305602
Remote Similarity 0.6238 NPC262295
Remote Similarity 0.6238 NPC471638
Remote Similarity 0.6214 NPC191444
Remote Similarity 0.619 NPC198841
Remote Similarity 0.619 NPC471309
Remote Similarity 0.619 NPC269586
Remote Similarity 0.6186 NPC125416
Remote Similarity 0.6176 NPC30445
Remote Similarity 0.6176 NPC111233
Remote Similarity 0.6139 NPC203076
Remote Similarity 0.6136 NPC50266
Remote Similarity 0.6118 NPC120441
Remote Similarity 0.6118 NPC300345
Remote Similarity 0.6118 NPC65873
Remote Similarity 0.6118 NPC212114
Remote Similarity 0.6117 NPC176858
Remote Similarity 0.6117 NPC173991
Remote Similarity 0.6102 NPC101139
Remote Similarity 0.6102 NPC288232
Remote Similarity 0.6095 NPC473661
Remote Similarity 0.6091 NPC239854
Remote Similarity 0.6091 NPC327226
Remote Similarity 0.6078 NPC60408
Remote Similarity 0.6075 NPC317400
Remote Similarity 0.6071 NPC474695
Remote Similarity 0.6071 NPC277704
Remote Similarity 0.6063 NPC471306
Remote Similarity 0.6063 NPC471321
Remote Similarity 0.6058 NPC78154
Remote Similarity 0.6053 NPC302790
Remote Similarity 0.6053 NPC77294
Remote Similarity 0.605 NPC313673
Remote Similarity 0.6047 NPC114327
Remote Similarity 0.6047 NPC36357
Remote Similarity 0.6047 NPC8235
Remote Similarity 0.6022 NPC125144
Remote Similarity 0.6022 NPC121708
Remote Similarity 0.602 NPC475289
Remote Similarity 0.602 NPC475573
Remote Similarity 0.6019 NPC12429
Remote Similarity 0.6 NPC52764
Remote Similarity 0.6 NPC245259
Remote Similarity 0.6 NPC226438
Remote Similarity 0.5982 NPC226778
Remote Similarity 0.5982 NPC304761
Remote Similarity 0.5982 NPC150254
Remote Similarity 0.5982 NPC275467
Remote Similarity 0.5982 NPC147000
Remote Similarity 0.5978 NPC473206
Remote Similarity 0.5977 NPC169110
Remote Similarity 0.5977 NPC147062
Remote Similarity 0.5952 NPC252794
Remote Similarity 0.5943 NPC108800
Remote Similarity 0.5935 NPC273830
Remote Similarity 0.5929 NPC67043
Remote Similarity 0.5929 NPC476198
Remote Similarity 0.5929 NPC143516
Remote Similarity 0.5923 NPC101165
Remote Similarity 0.5909 NPC135924
Remote Similarity 0.5909 NPC310758
Remote Similarity 0.5909 NPC54368
Remote Similarity 0.5909 NPC246588
Remote Similarity 0.5909 NPC150196
Remote Similarity 0.5909 NPC248705
Remote Similarity 0.5909 NPC238023
Remote Similarity 0.5909 NPC210849
Remote Similarity 0.5906 NPC145754
Remote Similarity 0.5905 NPC316108
Remote Similarity 0.59 NPC14326
Remote Similarity 0.5897 NPC275410
Remote Similarity 0.5893 NPC164859
Remote Similarity 0.5888 NPC246757
Remote Similarity 0.5888 NPC291070
Remote Similarity 0.5882 NPC229477
Remote Similarity 0.5877 NPC130898
Remote Similarity 0.5877 NPC474973
Remote Similarity 0.5877 NPC474804
Remote Similarity 0.5872 NPC472258
Remote Similarity 0.5868 NPC313449
Remote Similarity 0.5862 NPC64270
Remote Similarity 0.5859 NPC311753
Remote Similarity 0.5859 NPC192623
Remote Similarity 0.5856 NPC29601
Remote Similarity 0.5846 NPC476689
Remote Similarity 0.5846 NPC476685
Remote Similarity 0.5846 NPC476687
Remote Similarity 0.5843 NPC29680
Remote Similarity 0.5843 NPC22786
Remote Similarity 0.5843 NPC200745
Remote Similarity 0.5843 NPC71009
Remote Similarity 0.5843 NPC66517
Remote Similarity 0.584 NPC283130
Remote Similarity 0.584 NPC328683
Remote Similarity 0.5833 NPC301874
Remote Similarity 0.5833 NPC20142
Remote Similarity 0.5833 NPC161972
Remote Similarity 0.5833 NPC215351
Remote Similarity 0.5833 NPC303045
Remote Similarity 0.5833 NPC256452
Remote Similarity 0.5826 NPC79618
Remote Similarity 0.5826 NPC434
Remote Similarity 0.5821 NPC125746
Remote Similarity 0.582 NPC320656
Remote Similarity 0.5806 NPC200936
Remote Similarity 0.5806 NPC475915
Remote Similarity 0.5798 NPC187036
Remote Similarity 0.578 NPC25565
Remote Similarity 0.5778 NPC88566
Remote Similarity 0.5778 NPC21211
Remote Similarity 0.5778 NPC113670
Remote Similarity 0.5776 NPC473676
Remote Similarity 0.5769 NPC53492
Remote Similarity 0.5761 NPC52330
Remote Similarity 0.5758 NPC267237
Remote Similarity 0.5755 NPC172128
Remote Similarity 0.5755 NPC204141
Remote Similarity 0.5752 NPC471317
Remote Similarity 0.5752 NPC202613
Remote Similarity 0.5752 NPC471310
Remote Similarity 0.5745 NPC271732
Remote Similarity 0.5741 NPC474974
Remote Similarity 0.5741 NPC71140
Remote Similarity 0.5739 NPC327481
Remote Similarity 0.573 NPC45255
Remote Similarity 0.5728 NPC3210
Remote Similarity 0.5727 NPC10781
Remote Similarity 0.5727 NPC122493
Remote Similarity 0.5727 NPC475439
Remote Similarity 0.5727 NPC293628
Remote Similarity 0.5727 NPC311242
Remote Similarity 0.5727 NPC473501
Remote Similarity 0.5726 NPC24777
Remote Similarity 0.5714 NPC198023
Remote Similarity 0.5714 NPC155172
Remote Similarity 0.5714 NPC32312
Remote Similarity 0.5714 NPC291066
Remote Similarity 0.5714 NPC314835
Remote Similarity 0.5703 NPC477937
Remote Similarity 0.57 NPC309279
Remote Similarity 0.5688 NPC58674
Remote Similarity 0.5682 NPC471322
Remote Similarity 0.5676 NPC290515
Remote Similarity 0.5676 NPC322598
Remote Similarity 0.5676 NPC226096
Remote Similarity 0.5676 NPC108606
Remote Similarity 0.5676 NPC164514
Remote Similarity 0.5676 NPC303611
Remote Similarity 0.5667 NPC296163
Remote Similarity 0.5652 NPC178527

Drug Structure

External Identifiers

TTD   DNAP001705; DNCL001918
DrugBank   DB06704
ChEMBL   CHEMBL818
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D04559
PubChem CID   60860
ChEBI   92769
CAS Number  80663-95-2

Drug Properties

Molecular Weight  274.99
ALogP  0.9622
MLogP  1.9
XLogP  2.726
HDA  3
HBD  3
Rotatable Bonds  5
TPSA  61.9
RO5 Violation  0