Drug Information

Drug ID:  NPD733
Drug Name:  Ipodate
Molecular Formula:  C12H13I3N2O2
Canonical SMILES:  OC(=O)CCc1c(I)cc(c(c1I)/N=C/N(C)C)I
Standard InCHI:  InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+
Standard InCHIKey:  YQNFBOJPTAXAKV-OMCISZLKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD733

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 0.7241 NPC12730
Intermediate Similarity 0.7059 NPC164859
Intermediate Similarity 0.705 NPC315224
Remote Similarity 0.697 NPC317758
Remote Similarity 0.6942 NPC476198
Remote Similarity 0.6917 NPC471317
Remote Similarity 0.6917 NPC205946
Remote Similarity 0.6864 NPC322598
Remote Similarity 0.6803 NPC67043
Remote Similarity 0.6791 NPC474926
Remote Similarity 0.6788 NPC314098
Remote Similarity 0.678 NPC293628
Remote Similarity 0.678 NPC10781
Remote Similarity 0.678 NPC122493
Remote Similarity 0.6769 NPC229353
Remote Similarity 0.6748 NPC327481
Remote Similarity 0.6738 NPC287358
Remote Similarity 0.6693 NPC474584
Remote Similarity 0.6691 NPC58827
Remote Similarity 0.6691 NPC307437
Remote Similarity 0.6691 NPC72473
Remote Similarity 0.6667 NPC319579
Remote Similarity 0.6639 NPC324569
Remote Similarity 0.6618 NPC477937
Remote Similarity 0.6617 NPC56634
Remote Similarity 0.6614 NPC329011
Remote Similarity 0.6594 NPC314431
Remote Similarity 0.6581 NPC323164
Remote Similarity 0.6552 NPC78154
Remote Similarity 0.6545 NPC127343
Remote Similarity 0.6544 NPC472244
Remote Similarity 0.6544 NPC470343
Remote Similarity 0.6538 NPC197470
Remote Similarity 0.6525 NPC476483
Remote Similarity 0.6525 NPC253476
Remote Similarity 0.6512 NPC35850
Remote Similarity 0.6512 NPC276949
Remote Similarity 0.6504 NPC178681
Remote Similarity 0.6504 NPC202613
Remote Similarity 0.6475 NPC477432
Remote Similarity 0.6466 NPC470877
Remote Similarity 0.6462 NPC33742
Remote Similarity 0.6439 NPC169328
Remote Similarity 0.6429 NPC316746
Remote Similarity 0.6418 NPC150323
Remote Similarity 0.6418 NPC130931
Remote Similarity 0.6414 NPC472243
Remote Similarity 0.641 NPC159178
Remote Similarity 0.641 NPC209764
Remote Similarity 0.641 NPC78041
Remote Similarity 0.641 NPC141139
Remote Similarity 0.641 NPC471307
Remote Similarity 0.641 NPC74936
Remote Similarity 0.641 NPC121872
Remote Similarity 0.6403 NPC150863
Remote Similarity 0.6391 NPC310467
Remote Similarity 0.6379 NPC325441
Remote Similarity 0.6376 NPC478039
Remote Similarity 0.6372 NPC44830
Remote Similarity 0.6372 NPC285773
Remote Similarity 0.6351 NPC323798
Remote Similarity 0.6336 NPC471318
Remote Similarity 0.6336 NPC470550
Remote Similarity 0.6336 NPC205652
Remote Similarity 0.6296 NPC478016
Remote Similarity 0.6296 NPC478014
Remote Similarity 0.6296 NPC478015
Remote Similarity 0.6293 NPC322387
Remote Similarity 0.6284 NPC314287
Remote Similarity 0.6276 NPC132636
Remote Similarity 0.6271 NPC258627
Remote Similarity 0.6269 NPC317784
Remote Similarity 0.6269 NPC142638
Remote Similarity 0.6267 NPC470579
Remote Similarity 0.6267 NPC259678
Remote Similarity 0.6261 NPC95965
Remote Similarity 0.626 NPC57051
Remote Similarity 0.6259 NPC322433
Remote Similarity 0.6259 NPC316202
Remote Similarity 0.625 NPC471309
Remote Similarity 0.625 NPC300299
Remote Similarity 0.625 NPC314835
Remote Similarity 0.6242 NPC314186
Remote Similarity 0.6242 NPC27904
Remote Similarity 0.6241 NPC147957
Remote Similarity 0.6241 NPC226662
Remote Similarity 0.6241 NPC472245
Remote Similarity 0.6241 NPC280807
Remote Similarity 0.6239 NPC329064
Remote Similarity 0.6233 NPC319645
Remote Similarity 0.6233 NPC181527
Remote Similarity 0.6232 NPC226794
Remote Similarity 0.6222 NPC319950
Remote Similarity 0.6222 NPC226143
Remote Similarity 0.6218 NPC153694
Remote Similarity 0.6218 NPC211525
Remote Similarity 0.6218 NPC226438
Remote Similarity 0.6216 NPC472241
Remote Similarity 0.6198 NPC303045
Remote Similarity 0.6198 NPC161972
Remote Similarity 0.619 NPC315051
Remote Similarity 0.6178 NPC263709
Remote Similarity 0.6178 NPC148468
Remote Similarity 0.6178 NPC243673
Remote Similarity 0.6178 NPC97380
Remote Similarity 0.6178 NPC63210
Remote Similarity 0.6178 NPC310403
Remote Similarity 0.6176 NPC190663
Remote Similarity 0.6176 NPC80150
Remote Similarity 0.6172 NPC172170
Remote Similarity 0.617 NPC101372
Remote Similarity 0.6164 NPC122553
Remote Similarity 0.6159 NPC35996
Remote Similarity 0.6154 NPC207428
Remote Similarity 0.6149 NPC43477
Remote Similarity 0.6148 NPC471320
Remote Similarity 0.6148 NPC237420
Remote Similarity 0.6148 NPC471319
Remote Similarity 0.6148 NPC314992
Remote Similarity 0.6148 NPC25565
Remote Similarity 0.6143 NPC314278
Remote Similarity 0.6138 NPC173295
Remote Similarity 0.6134 NPC274455
Remote Similarity 0.6134 NPC70940
Remote Similarity 0.6134 NPC86670
Remote Similarity 0.6119 NPC2265
Remote Similarity 0.6103 NPC239697
Remote Similarity 0.6103 NPC177684
Remote Similarity 0.6103 NPC291962
Remote Similarity 0.6098 NPC475439
Remote Similarity 0.6098 NPC473501
Remote Similarity 0.6094 NPC274089
Remote Similarity 0.6094 NPC191215
Remote Similarity 0.6093 NPC472242
Remote Similarity 0.609 NPC473297
Remote Similarity 0.6087 NPC27581
Remote Similarity 0.6087 NPC160493
Remote Similarity 0.6087 NPC142577
Remote Similarity 0.6087 NPC15839
Remote Similarity 0.6087 NPC288903
Remote Similarity 0.6083 NPC86987
Remote Similarity 0.6077 NPC158854
Remote Similarity 0.6074 NPC470545
Remote Similarity 0.6071 NPC47667
Remote Similarity 0.6071 NPC4974
Remote Similarity 0.6062 NPC189116
Remote Similarity 0.6058 NPC161956
Remote Similarity 0.6058 NPC112373
Remote Similarity 0.6058 NPC258531
Remote Similarity 0.6056 NPC122235
Remote Similarity 0.6054 NPC159722
Remote Similarity 0.6053 NPC324445
Remote Similarity 0.6053 NPC307456
Remote Similarity 0.6051 NPC84317
Remote Similarity 0.6047 NPC37584
Remote Similarity 0.6043 NPC328683
Remote Similarity 0.6043 NPC283130
Remote Similarity 0.6031 NPC313981
Remote Similarity 0.6029 NPC470546
Remote Similarity 0.6028 NPC124776
Remote Similarity 0.6025 NPC52059
Remote Similarity 0.6025 NPC470069
Remote Similarity 0.6017 NPC471638
Remote Similarity 0.6014 NPC257490
Remote Similarity 0.6013 NPC315829
Remote Similarity 0.6013 NPC254798
Remote Similarity 0.6 NPC164802
Remote Similarity 0.6 NPC316108
Remote Similarity 0.6 NPC470544
Remote Similarity 0.6 NPC285926
Remote Similarity 0.6 NPC315276
Remote Similarity 0.6 NPC14672
Remote Similarity 0.5988 NPC278887
Remote Similarity 0.5987 NPC161827
Remote Similarity 0.5984 NPC474430
Remote Similarity 0.5984 NPC71140
Remote Similarity 0.5983 NPC294134
Remote Similarity 0.5975 NPC154478
Remote Similarity 0.5975 NPC36495
Remote Similarity 0.5973 NPC242933
Remote Similarity 0.5971 NPC213126
Remote Similarity 0.5971 NPC84281
Remote Similarity 0.5971 NPC317474
Remote Similarity 0.5971 NPC169485
Remote Similarity 0.5971 NPC291027
Remote Similarity 0.5969 NPC45033
Remote Similarity 0.5968 NPC311242
Remote Similarity 0.5963 NPC113056
Remote Similarity 0.5963 NPC138293
Remote Similarity 0.5959 NPC243404
Remote Similarity 0.5957 NPC101719
Remote Similarity 0.595 NPC317645
Remote Similarity 0.595 NPC245259
Remote Similarity 0.5949 NPC63370
Remote Similarity 0.5949 NPC36836
Remote Similarity 0.5946 NPC316574
Remote Similarity 0.5942 NPC200964
Remote Similarity 0.5938 NPC474058
Remote Similarity 0.5935 NPC58674
Remote Similarity 0.5935 NPC108339

Drug Structure

External Identifiers

TTD   DIB002802
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  597.81
ALogP  3.7768
MLogP  2.01
XLogP  4.497
HDA  4
HBD  1
Rotatable Bonds  11
TPSA  52.9
RO5 Violation  0