Drug Information

Drug ID:  NPD1682
Drug Name:  
Molecular Formula:  C15H18I3NO3
Canonical SMILES:  CCCC(=Nc1c(I)cc(c(c1I)CC(C(=O)O)CC)I)[O-]
Standard InCHI:  InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/p-1
Standard InCHIKey:  YMOXVLQZFAUUKI-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1682

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 0.7823 NPC317758
Intermediate Similarity 0.7589 NPC12730
Intermediate Similarity 0.7544 NPC471317
Intermediate Similarity 0.748 NPC474926
Intermediate Similarity 0.735 NPC327481
Intermediate Similarity 0.7344 NPC205946
Intermediate Similarity 0.7273 NPC474584
Intermediate Similarity 0.7241 NPC164859
Intermediate Similarity 0.7207 NPC323164
Intermediate Similarity 0.7143 NPC476483
Intermediate Similarity 0.7107 NPC319579
Intermediate Similarity 0.7094 NPC178681
Intermediate Similarity 0.7094 NPC202613
Intermediate Similarity 0.7091 NPC470877
Intermediate Similarity 0.7068 NPC316746
Intermediate Similarity 0.7063 NPC310467
Intermediate Similarity 0.7049 NPC329011
Intermediate Similarity 0.7027 NPC78041
Intermediate Similarity 0.7027 NPC471307
Intermediate Similarity 0.7027 NPC121872
Intermediate Similarity 0.7027 NPC78154
Intermediate Similarity 0.7027 NPC141139
Intermediate Similarity 0.7027 NPC209764
Intermediate Similarity 0.7027 NPC74936
Intermediate Similarity 0.7027 NPC159178
Intermediate Similarity 0.7016 NPC470550
Intermediate Similarity 0.7016 NPC205652
Intermediate Similarity 0.7007 NPC287358
Remote Similarity 0.6992 NPC314431
Remote Similarity 0.6984 NPC169328
Remote Similarity 0.696 NPC197470
Remote Similarity 0.6957 NPC315224
Remote Similarity 0.6953 NPC478014
Remote Similarity 0.6953 NPC478016
Remote Similarity 0.6953 NPC478015
Remote Similarity 0.6929 NPC229353
Remote Similarity 0.688 NPC471318
Remote Similarity 0.6852 NPC44830
Remote Similarity 0.6847 NPC325441
Remote Similarity 0.6842 NPC471309
Remote Similarity 0.6822 NPC80150
Remote Similarity 0.6822 NPC190663
Remote Similarity 0.681 NPC293628
Remote Similarity 0.681 NPC122493
Remote Similarity 0.681 NPC10781
Remote Similarity 0.6791 NPC101372
Remote Similarity 0.6783 NPC161972
Remote Similarity 0.6783 NPC303045
Remote Similarity 0.6777 NPC191215
Remote Similarity 0.6777 NPC274089
Remote Similarity 0.6757 NPC322387
Remote Similarity 0.6752 NPC322598
Remote Similarity 0.6738 NPC316202
Remote Similarity 0.6729 NPC127343
Remote Similarity 0.6726 NPC70940
Remote Similarity 0.6726 NPC86670
Remote Similarity 0.6726 NPC274455
Remote Similarity 0.6726 NPC258627
Remote Similarity 0.6724 NPC25565
Remote Similarity 0.6718 NPC160493
Remote Similarity 0.6713 NPC323798
Remote Similarity 0.6697 NPC15839
Remote Similarity 0.6694 NPC67043
Remote Similarity 0.6694 NPC476198
Remote Similarity 0.6693 NPC188010
Remote Similarity 0.6692 NPC470343
Remote Similarity 0.6692 NPC472244
Remote Similarity 0.6667 NPC150863
Remote Similarity 0.6667 NPC276949
Remote Similarity 0.6667 NPC314992
Remote Similarity 0.6667 NPC324569
Remote Similarity 0.6667 NPC237420
Remote Similarity 0.6667 NPC475439
Remote Similarity 0.6667 NPC473501
Remote Similarity 0.6667 NPC35996
Remote Similarity 0.6667 NPC35850
Remote Similarity 0.6643 NPC314287
Remote Similarity 0.6641 NPC2265
Remote Similarity 0.6621 NPC478039
Remote Similarity 0.6618 NPC477432
Remote Similarity 0.6614 NPC33742
Remote Similarity 0.6593 NPC307437
Remote Similarity 0.6593 NPC58827
Remote Similarity 0.6593 NPC72473
Remote Similarity 0.6579 NPC316108
Remote Similarity 0.6569 NPC314098
Remote Similarity 0.6567 NPC47667
Remote Similarity 0.6565 NPC150323
Remote Similarity 0.6565 NPC130931
Remote Similarity 0.6549 NPC329064
Remote Similarity 0.6549 NPC472243
Remote Similarity 0.6545 NPC285773
Remote Similarity 0.6522 NPC226438
Remote Similarity 0.6522 NPC86987
Remote Similarity 0.6519 NPC477937
Remote Similarity 0.6514 NPC307456
Remote Similarity 0.6512 NPC147957
Remote Similarity 0.6507 NPC259678
Remote Similarity 0.6507 NPC470579
Remote Similarity 0.6496 NPC280807
Remote Similarity 0.6496 NPC58674
Remote Similarity 0.6496 NPC472245
Remote Similarity 0.6489 NPC319950
Remote Similarity 0.6483 NPC314186
Remote Similarity 0.6479 NPC181527
Remote Similarity 0.646 NPC471638
Remote Similarity 0.6458 NPC472241
Remote Similarity 0.6447 NPC211525
Remote Similarity 0.6447 NPC153694
Remote Similarity 0.6444 NPC325013
Remote Similarity 0.6444 NPC4974
Remote Similarity 0.6434 NPC235421
Remote Similarity 0.6429 NPC253476
Remote Similarity 0.6429 NPC95965
Remote Similarity 0.6424 NPC473297
Remote Similarity 0.6423 NPC296712
Remote Similarity 0.6405 NPC310403
Remote Similarity 0.6405 NPC263709
Remote Similarity 0.6405 NPC97380
Remote Similarity 0.6405 NPC243673
Remote Similarity 0.6405 NPC63210
Remote Similarity 0.6405 NPC148468
Remote Similarity 0.6403 NPC246913
Remote Similarity 0.6393 NPC471310
Remote Similarity 0.6391 NPC56634
Remote Similarity 0.6387 NPC311242
Remote Similarity 0.6387 NPC477767
Remote Similarity 0.6379 NPC245259
Remote Similarity 0.6377 NPC478147
Remote Similarity 0.637 NPC226794
Remote Similarity 0.6351 NPC315829
Remote Similarity 0.6341 NPC88267
Remote Similarity 0.6341 NPC113326
Remote Similarity 0.6341 NPC224610
Remote Similarity 0.6341 NPC194390
Remote Similarity 0.6336 NPC470545
Remote Similarity 0.6327 NPC472242
Remote Similarity 0.6324 NPC101719
Remote Similarity 0.632 NPC37584
Remote Similarity 0.632 NPC172170
Remote Similarity 0.6316 NPC477061
Remote Similarity 0.6316 NPC45777
Remote Similarity 0.6316 NPC473031
Remote Similarity 0.6304 NPC122235
Remote Similarity 0.6299 NPC313981
Remote Similarity 0.6293 NPC172128
Remote Similarity 0.6293 NPC84288
Remote Similarity 0.6288 NPC470546
Remote Similarity 0.6288 NPC317784
Remote Similarity 0.6288 NPC142638
Remote Similarity 0.6282 NPC189116
Remote Similarity 0.6277 NPC314278
Remote Similarity 0.6261 NPC12429
Remote Similarity 0.626 NPC470544
Remote Similarity 0.6258 NPC27904
Remote Similarity 0.625 NPC288903
Remote Similarity 0.625 NPC222466
Remote Similarity 0.6242 NPC254798
Remote Similarity 0.6242 NPC52059
Remote Similarity 0.6242 NPC470069
Remote Similarity 0.624 NPC473498
Remote Similarity 0.623 NPC133809
Remote Similarity 0.623 NPC136810
Remote Similarity 0.623 NPC264728
Remote Similarity 0.623 NPC225079
Remote Similarity 0.623 NPC128248
Remote Similarity 0.6222 NPC27581
Remote Similarity 0.6222 NPC142577
Remote Similarity 0.6222 NPC474862
Remote Similarity 0.6212 NPC254088
Remote Similarity 0.6211 NPC95412
Remote Similarity 0.6209 NPC114808
Remote Similarity 0.6209 NPC161827
Remote Similarity 0.6207 NPC315051
Remote Similarity 0.6203 NPC278887
Remote Similarity 0.6202 NPC273814
Remote Similarity 0.6198 NPC271475
Remote Similarity 0.6194 NPC200964
Remote Similarity 0.6187 NPC259098
Remote Similarity 0.6187 NPC278451
Remote Similarity 0.6187 NPC197680
Remote Similarity 0.6181 NPC122553
Remote Similarity 0.6179 NPC474820
Remote Similarity 0.6179 NPC318154
Remote Similarity 0.6179 NPC475978
Remote Similarity 0.6167 NPC3371
Remote Similarity 0.6167 NPC261947
Remote Similarity 0.6154 NPC314835
Remote Similarity 0.6154 NPC309808
Remote Similarity 0.6149 NPC190945
Remote Similarity 0.6148 NPC71684
Remote Similarity 0.6143 NPC325651
Remote Similarity 0.614 NPC294134
Remote Similarity 0.6136 NPC14672
Remote Similarity 0.6136 NPC285926
Remote Similarity 0.6136 NPC315276
Remote Similarity 0.6131 NPC473938
Remote Similarity 0.6127 NPC244866
Remote Similarity 0.6126 NPC192623
Remote Similarity 0.6119 NPC226143

Drug Structure

External Identifiers

TTD   DIB005107
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  639.83
ALogP  2.999
MLogP  2.34
XLogP  5.802
HDA  4
HBD  1
Rotatable Bonds  14
TPSA  72.72
RO5 Violation  1