Drug Information

Drug ID:  NPD476
Drug Name:  Iopanoic Acid
Molecular Formula:  C11H12I3NO2
Canonical SMILES:  CCC(C(=O)O)Cc1c(I)cc(c(c1I)N)I
Standard InCHI:  InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
Standard InCHIKey:  OIRFJRBSRORBCM-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD476

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 0.75 NPC229353
Intermediate Similarity 0.7431 NPC10781
Intermediate Similarity 0.7431 NPC122493
Intermediate Similarity 0.7431 NPC293628
Intermediate Similarity 0.728 NPC317758
Intermediate Similarity 0.7273 NPC324569
Intermediate Similarity 0.7143 NPC12730
Intermediate Similarity 0.7132 NPC477432
Intermediate Similarity 0.713 NPC67043
Intermediate Similarity 0.7109 NPC72473
Intermediate Similarity 0.7109 NPC58827
Intermediate Similarity 0.7109 NPC307437
Intermediate Similarity 0.7105 NPC164859
Intermediate Similarity 0.7097 NPC150323
Intermediate Similarity 0.7097 NPC130931
Intermediate Similarity 0.7087 NPC474926
Intermediate Similarity 0.7075 NPC322387
Intermediate Similarity 0.7059 NPC127343
Intermediate Similarity 0.7019 NPC44830
Remote Similarity 0.6953 NPC205946
Remote Similarity 0.6923 NPC327481
Remote Similarity 0.6909 NPC323164
Remote Similarity 0.6881 NPC274455
Remote Similarity 0.6881 NPC70940
Remote Similarity 0.6881 NPC86670
Remote Similarity 0.6875 NPC226794
Remote Similarity 0.6864 NPC172170
Remote Similarity 0.686 NPC474584
Remote Similarity 0.6857 NPC285773
Remote Similarity 0.6852 NPC329064
Remote Similarity 0.6838 NPC476198
Remote Similarity 0.6833 NPC313981
Remote Similarity 0.681 NPC471317
Remote Similarity 0.68 NPC317784
Remote Similarity 0.68 NPC142638
Remote Similarity 0.6791 NPC253476
Remote Similarity 0.6765 NPC287358
Remote Similarity 0.6754 NPC322598
Remote Similarity 0.6748 NPC470550
Remote Similarity 0.6748 NPC205652
Remote Similarity 0.6729 NPC95965
Remote Similarity 0.6694 NPC319579
Remote Similarity 0.6692 NPC472244
Remote Similarity 0.6692 NPC314098
Remote Similarity 0.6692 NPC470343
Remote Similarity 0.6667 NPC86987
Remote Similarity 0.6667 NPC122235
Remote Similarity 0.6639 NPC329011
Remote Similarity 0.6614 NPC239697
Remote Similarity 0.6594 NPC181527
Remote Similarity 0.6594 NPC315224
Remote Similarity 0.6577 NPC78154
Remote Similarity 0.6567 NPC316746
Remote Similarity 0.656 NPC197470
Remote Similarity 0.6545 NPC30445
Remote Similarity 0.6542 NPC288903
Remote Similarity 0.6541 NPC101372
Remote Similarity 0.6525 NPC178681
Remote Similarity 0.6522 NPC159722
Remote Similarity 0.6522 NPC477767
Remote Similarity 0.6522 NPC316574
Remote Similarity 0.6515 NPC314278
Remote Similarity 0.6512 NPC56634
Remote Similarity 0.6493 NPC314431
Remote Similarity 0.6471 NPC38262
Remote Similarity 0.6446 NPC37584
Remote Similarity 0.6429 NPC472243
Remote Similarity 0.6429 NPC181526
Remote Similarity 0.6429 NPC314252
Remote Similarity 0.6429 NPC242933
Remote Similarity 0.6429 NPC222982
Remote Similarity 0.6429 NPC84288
Remote Similarity 0.6422 NPC294134
Remote Similarity 0.6406 NPC310467
Remote Similarity 0.6404 NPC476483
Remote Similarity 0.6396 NPC111233
Remote Similarity 0.6391 NPC322433
Remote Similarity 0.6387 NPC202613
Remote Similarity 0.6383 NPC316202
Remote Similarity 0.6383 NPC43477
Remote Similarity 0.6379 NPC472788
Remote Similarity 0.6378 NPC281686
Remote Similarity 0.6378 NPC188867
Remote Similarity 0.6378 NPC106551
Remote Similarity 0.6377 NPC173295
Remote Similarity 0.6372 NPC317645
Remote Similarity 0.637 NPC472245
Remote Similarity 0.6364 NPC323798
Remote Similarity 0.6364 NPC190945
Remote Similarity 0.6356 NPC133809
Remote Similarity 0.6356 NPC264728
Remote Similarity 0.6356 NPC128248
Remote Similarity 0.6356 NPC136810
Remote Similarity 0.6356 NPC225079
Remote Similarity 0.6348 NPC172925
Remote Similarity 0.6339 NPC470877
Remote Similarity 0.6339 NPC176858
Remote Similarity 0.6339 NPC173991
Remote Similarity 0.6338 NPC472241
Remote Similarity 0.6328 NPC169328
Remote Similarity 0.6325 NPC271475
Remote Similarity 0.6316 NPC108800
Remote Similarity 0.6308 NPC80150
Remote Similarity 0.6308 NPC478016
Remote Similarity 0.6308 NPC478015
Remote Similarity 0.6308 NPC478014
Remote Similarity 0.6308 NPC190663
Remote Similarity 0.6303 NPC474820
Remote Similarity 0.6303 NPC475978
Remote Similarity 0.6303 NPC304873
Remote Similarity 0.6294 NPC314287
Remote Similarity 0.6293 NPC261947
Remote Similarity 0.6288 NPC35996
Remote Similarity 0.6286 NPC43218
Remote Similarity 0.6283 NPC471307
Remote Similarity 0.6283 NPC209764
Remote Similarity 0.6283 NPC78041
Remote Similarity 0.6283 NPC191444
Remote Similarity 0.6283 NPC159178
Remote Similarity 0.6283 NPC121872
Remote Similarity 0.6283 NPC141139
Remote Similarity 0.6283 NPC74936
Remote Similarity 0.6279 NPC314992
Remote Similarity 0.6276 NPC470579
Remote Similarity 0.6276 NPC259678
Remote Similarity 0.6271 NPC217621
Remote Similarity 0.625 NPC325441
Remote Similarity 0.625 NPC329556
Remote Similarity 0.625 NPC2265
Remote Similarity 0.625 NPC194562
Remote Similarity 0.6241 NPC319645
Remote Similarity 0.6239 NPC270507
Remote Similarity 0.623 NPC191215
Remote Similarity 0.623 NPC274089
Remote Similarity 0.6228 NPC110704
Remote Similarity 0.622 NPC471318
Remote Similarity 0.6218 NPC94487
Remote Similarity 0.6212 NPC160493
Remote Similarity 0.6207 NPC472242
Remote Similarity 0.6198 NPC329282
Remote Similarity 0.6198 NPC19136
Remote Similarity 0.6197 NPC315051
Remote Similarity 0.6186 NPC229242
Remote Similarity 0.6186 NPC120393
Remote Similarity 0.6184 NPC36495
Remote Similarity 0.6183 NPC279385
Remote Similarity 0.6183 NPC179605
Remote Similarity 0.6176 NPC150863
Remote Similarity 0.6167 NPC25458
Remote Similarity 0.6164 NPC478039
Remote Similarity 0.6161 NPC262295
Remote Similarity 0.6159 NPC36836
Remote Similarity 0.6159 NPC63370
Remote Similarity 0.6154 NPC469893
Remote Similarity 0.6149 NPC241392
Remote Similarity 0.6148 NPC477937
Remote Similarity 0.6147 NPC323103
Remote Similarity 0.6147 NPC103387
Remote Similarity 0.6142 NPC57051
Remote Similarity 0.614 NPC258627
Remote Similarity 0.6136 NPC103292
Remote Similarity 0.6136 NPC326079
Remote Similarity 0.6131 NPC280807
Remote Similarity 0.6124 NPC147957
Remote Similarity 0.6121 NPC246757
Remote Similarity 0.6121 NPC291070
Remote Similarity 0.6121 NPC471309
Remote Similarity 0.6117 NPC155429
Remote Similarity 0.6111 NPC301702
Remote Similarity 0.6111 NPC309279
Remote Similarity 0.6111 NPC121800
Remote Similarity 0.6111 NPC192623
Remote Similarity 0.6107 NPC226143
Remote Similarity 0.6107 NPC319950
Remote Similarity 0.6106 NPC477704
Remote Similarity 0.6106 NPC477693
Remote Similarity 0.6103 NPC321561
Remote Similarity 0.6102 NPC469892
Remote Similarity 0.6102 NPC469890
Remote Similarity 0.6102 NPC253423
Remote Similarity 0.6102 NPC469891
Remote Similarity 0.6102 NPC226041
Remote Similarity 0.6098 NPC94751
Remote Similarity 0.6098 NPC37914
Remote Similarity 0.6098 NPC142326
Remote Similarity 0.6098 NPC85560
Remote Similarity 0.6098 NPC244933
Remote Similarity 0.6091 NPC15839
Remote Similarity 0.609 NPC268534
Remote Similarity 0.609 NPC27581
Remote Similarity 0.609 NPC317474
Remote Similarity 0.609 NPC213126
Remote Similarity 0.609 NPC39818
Remote Similarity 0.609 NPC169485
Remote Similarity 0.609 NPC291027
Remote Similarity 0.609 NPC84281
Remote Similarity 0.6087 NPC141607
Remote Similarity 0.6087 NPC187725
Remote Similarity 0.608 NPC158854
Remote Similarity 0.6068 NPC303045

Drug Structure

External Identifiers

TTD   DIB006130
DrugBank   DB08946
ChEMBL   CHEMBL867
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   5951
CAS Number  96-83-3

Drug Properties

Molecular Weight  570.80
ALogP  3.2104
MLogP  2.01
XLogP  4.117
HDA  3
HBD  2
Rotatable Bonds  10
TPSA  63.32
RO5 Violation  0