Drug Information

Drug ID:  NPD158
Drug Name:  Desferrithiocin
Molecular Formula:  C10H10N2O3S
Canonical SMILES:  OC(=O)[C@@]1(C)CSC(=N1)c1ncccc1O
Standard InCHI:  InChI=1S/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/t10-/m1/s1
Standard InCHIKey:  MJWAGSZZOQMRNY-SNVBAGLBSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD158

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 0.7975 NPC328029
Intermediate Similarity 0.7975 NPC220523
Intermediate Similarity 0.7949 NPC174421
Intermediate Similarity 0.7919 NPC253810
Intermediate Similarity 0.7669 NPC318935
Intermediate Similarity 0.75 NPC116573
Intermediate Similarity 0.75 NPC257142
Intermediate Similarity 0.7384 NPC63562
Intermediate Similarity 0.7368 NPC284348
Intermediate Similarity 0.7366 NPC188104
Intermediate Similarity 0.7365 NPC470404
Intermediate Similarity 0.7365 NPC470394
Intermediate Similarity 0.7365 NPC470403
Intermediate Similarity 0.7337 NPC302159
Intermediate Similarity 0.7317 NPC29702
Intermediate Similarity 0.7314 NPC322976
Intermediate Similarity 0.7314 NPC25899
Intermediate Similarity 0.7314 NPC324203
Intermediate Similarity 0.7314 NPC63338
Intermediate Similarity 0.7299 NPC269919
Intermediate Similarity 0.7299 NPC132680
Intermediate Similarity 0.7296 NPC316403
Intermediate Similarity 0.7278 NPC470395
Intermediate Similarity 0.7263 NPC473764
Intermediate Similarity 0.7263 NPC314940
Intermediate Similarity 0.7233 NPC151489
Intermediate Similarity 0.7175 NPC48192
Intermediate Similarity 0.7151 NPC41717
Intermediate Similarity 0.7135 NPC263439
Intermediate Similarity 0.7135 NPC211187
Intermediate Similarity 0.7127 NPC252590
Intermediate Similarity 0.7072 NPC256828
Remote Similarity 0.6989 NPC52831
Remote Similarity 0.6989 NPC325705
Remote Similarity 0.6964 NPC114310
Remote Similarity 0.6952 NPC219963
Remote Similarity 0.6952 NPC266551
Remote Similarity 0.6952 NPC161887
Remote Similarity 0.6908 NPC313804
Remote Similarity 0.6908 NPC315804
Remote Similarity 0.6898 NPC249662
Remote Similarity 0.6875 NPC3715
Remote Similarity 0.6872 NPC113812
Remote Similarity 0.6859 NPC74382
Remote Similarity 0.6859 NPC206251
Remote Similarity 0.685 NPC472259
Remote Similarity 0.6829 NPC212125
Remote Similarity 0.6818 NPC45459
Remote Similarity 0.6818 NPC315491
Remote Similarity 0.6813 NPC471178
Remote Similarity 0.681 NPC478141
Remote Similarity 0.68 NPC143325
Remote Similarity 0.6796 NPC471177
Remote Similarity 0.6796 NPC124542
Remote Similarity 0.6796 NPC59779
Remote Similarity 0.6779 NPC314270
Remote Similarity 0.6771 NPC36498
Remote Similarity 0.6769 NPC226202
Remote Similarity 0.6768 NPC476167
Remote Similarity 0.6758 NPC473057
Remote Similarity 0.6757 NPC273532
Remote Similarity 0.6754 NPC20249
Remote Similarity 0.6754 NPC295158
Remote Similarity 0.6751 NPC156704
Remote Similarity 0.6726 NPC322488
Remote Similarity 0.6717 NPC192315
Remote Similarity 0.6704 NPC33229
Remote Similarity 0.6703 NPC79911
Remote Similarity 0.6702 NPC207851
Remote Similarity 0.6685 NPC153769
Remote Similarity 0.6682 NPC244536
Remote Similarity 0.6682 NPC186351
Remote Similarity 0.6667 NPC182507
Remote Similarity 0.6667 NPC42979
Remote Similarity 0.6667 NPC314002
Remote Similarity 0.6667 NPC14651
Remote Similarity 0.6667 NPC90229
Remote Similarity 0.6667 NPC121658
Remote Similarity 0.6649 NPC224327
Remote Similarity 0.6649 NPC224764
Remote Similarity 0.6649 NPC44161
Remote Similarity 0.6648 NPC120798
Remote Similarity 0.6627 NPC306397
Remote Similarity 0.6615 NPC204717
Remote Similarity 0.6613 NPC476518
Remote Similarity 0.6601 NPC214827
Remote Similarity 0.6601 NPC314930
Remote Similarity 0.6599 NPC230403
Remote Similarity 0.6595 NPC108469
Remote Similarity 0.6591 NPC167400
Remote Similarity 0.659 NPC85443
Remote Similarity 0.6585 NPC477111
Remote Similarity 0.6568 NPC324611
Remote Similarity 0.6567 NPC213308
Remote Similarity 0.6564 NPC32771
Remote Similarity 0.6562 NPC220765
Remote Similarity 0.6556 NPC312860
Remote Similarity 0.6554 NPC161292
Remote Similarity 0.6546 NPC171171
Remote Similarity 0.6545 NPC168486
Remote Similarity 0.6545 NPC222592
Remote Similarity 0.6538 NPC212742
Remote Similarity 0.6531 NPC144381
Remote Similarity 0.6528 NPC156059
Remote Similarity 0.6527 NPC165370
Remote Similarity 0.6526 NPC184964
Remote Similarity 0.6524 NPC476161
Remote Similarity 0.6519 NPC263455
Remote Similarity 0.6513 NPC46580
Remote Similarity 0.6505 NPC475024
Remote Similarity 0.6502 NPC470678
Remote Similarity 0.65 NPC267928
Remote Similarity 0.65 NPC182222
Remote Similarity 0.6495 NPC241025
Remote Similarity 0.6492 NPC149402
Remote Similarity 0.6488 NPC477113
Remote Similarity 0.6482 NPC93390
Remote Similarity 0.6474 NPC476419
Remote Similarity 0.6471 NPC256893
Remote Similarity 0.6471 NPC476098
Remote Similarity 0.6456 NPC193238
Remote Similarity 0.6455 NPC111624
Remote Similarity 0.6448 NPC138018
Remote Similarity 0.6443 NPC320394
Remote Similarity 0.6442 NPC309845
Remote Similarity 0.6441 NPC471323
Remote Similarity 0.644 NPC96890
Remote Similarity 0.6436 NPC313421
Remote Similarity 0.6432 NPC329541
Remote Similarity 0.6432 NPC473821
Remote Similarity 0.6432 NPC84853
Remote Similarity 0.6429 NPC238242
Remote Similarity 0.6422 NPC211813
Remote Similarity 0.6421 NPC95898
Remote Similarity 0.6418 NPC78767
Remote Similarity 0.6418 NPC473814
Remote Similarity 0.6418 NPC77555
Remote Similarity 0.6413 NPC84508
Remote Similarity 0.641 NPC231655
Remote Similarity 0.6409 NPC477516
Remote Similarity 0.64 NPC146724
Remote Similarity 0.6398 NPC97367
Remote Similarity 0.6398 NPC162268
Remote Similarity 0.6396 NPC183805
Remote Similarity 0.639 NPC200836
Remote Similarity 0.6386 NPC248782
Remote Similarity 0.6385 NPC197141
Remote Similarity 0.6382 NPC324149
Remote Similarity 0.6382 NPC99666
Remote Similarity 0.6377 NPC88008
Remote Similarity 0.6374 NPC36168
Remote Similarity 0.6373 NPC98864
Remote Similarity 0.6373 NPC317010
Remote Similarity 0.6368 NPC109922
Remote Similarity 0.6364 NPC134079
Remote Similarity 0.6359 NPC470500
Remote Similarity 0.6355 NPC123395
Remote Similarity 0.6351 NPC476287
Remote Similarity 0.6348 NPC230085
Remote Similarity 0.6348 NPC159630
Remote Similarity 0.6346 NPC287208
Remote Similarity 0.6346 NPC18348
Remote Similarity 0.6344 NPC177404
Remote Similarity 0.6341 NPC57398
Remote Similarity 0.6337 NPC74153
Remote Similarity 0.6332 NPC114974
Remote Similarity 0.6331 NPC471311
Remote Similarity 0.6331 NPC471313
Remote Similarity 0.6328 NPC60553
Remote Similarity 0.6324 NPC19872
Remote Similarity 0.6319 NPC216713
Remote Similarity 0.6316 NPC315320
Remote Similarity 0.6316 NPC302647
Remote Similarity 0.6311 NPC53144
Remote Similarity 0.6311 NPC475774
Remote Similarity 0.6307 NPC280853
Remote Similarity 0.6302 NPC150048
Remote Similarity 0.6302 NPC203754
Remote Similarity 0.6294 NPC314573
Remote Similarity 0.6291 NPC8022
Remote Similarity 0.6291 NPC470799
Remote Similarity 0.6291 NPC477110
Remote Similarity 0.629 NPC131718
Remote Similarity 0.6289 NPC478032
Remote Similarity 0.6286 NPC5145
Remote Similarity 0.6284 NPC107287
Remote Similarity 0.6283 NPC471294
Remote Similarity 0.628 NPC264166
Remote Similarity 0.628 NPC118832
Remote Similarity 0.628 NPC47059
Remote Similarity 0.628 NPC329708
Remote Similarity 0.628 NPC274291
Remote Similarity 0.628 NPC165349
Remote Similarity 0.6277 NPC315893
Remote Similarity 0.6277 NPC316110
Remote Similarity 0.6277 NPC313587
Remote Similarity 0.6275 NPC187558
Remote Similarity 0.6271 NPC285016
Remote Similarity 0.6271 NPC245657
Remote Similarity 0.6269 NPC45850

Drug Structure

External Identifiers

TTD   DIB012899
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  238.04
ALogP  0.0914
MLogP  1.9
XLogP  0.537
HDA  4
HBD  2
Rotatable Bonds  5
TPSA  108.08
RO5 Violation  0