Drug Information

Drug ID:  NPD9728
Drug Name:  PEITC
Molecular Formula:  C9H9NS
Canonical SMILES:  S=C=NCCc1ccccc1
Standard InCHI:  InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Standard InCHIKey:  IZJDOKYDEWTZSO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9728

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
High Similarity 1.0 NPC244738
High Similarity 0.9286 NPC299134
High Similarity 0.8592 NPC229235
Intermediate Similarity 0.8267 NPC139658
Intermediate Similarity 0.8243 NPC113000
Intermediate Similarity 0.8243 NPC112609
Intermediate Similarity 0.8243 NPC122327
Intermediate Similarity 0.8133 NPC98976
Intermediate Similarity 0.8133 NPC276699
Intermediate Similarity 0.8082 NPC219246
Intermediate Similarity 0.8026 NPC271642
Intermediate Similarity 0.8 NPC474088
Intermediate Similarity 0.7922 NPC98269
Intermediate Similarity 0.7922 NPC325662
Intermediate Similarity 0.7922 NPC290638
Intermediate Similarity 0.791 NPC198841
Intermediate Similarity 0.7821 NPC12857
Intermediate Similarity 0.7794 NPC120441
Intermediate Similarity 0.7794 NPC65873
Intermediate Similarity 0.7794 NPC300345
Intermediate Similarity 0.7794 NPC212114
Intermediate Similarity 0.7761 NPC149436
Intermediate Similarity 0.7746 NPC50266
Intermediate Similarity 0.7711 NPC203076
Intermediate Similarity 0.7647 NPC269586
Intermediate Similarity 0.7619 NPC473031
Intermediate Similarity 0.7619 NPC471638
Intermediate Similarity 0.7561 NPC104070
Intermediate Similarity 0.7531 NPC231986
Intermediate Similarity 0.7529 NPC12429
Intermediate Similarity 0.75 NPC277704
Intermediate Similarity 0.747 NPC169016
Intermediate Similarity 0.7465 NPC210849
Intermediate Similarity 0.7465 NPC310758
Intermediate Similarity 0.7465 NPC238023
Intermediate Similarity 0.7465 NPC54368
Intermediate Similarity 0.7465 NPC150196
Intermediate Similarity 0.7465 NPC135924
Intermediate Similarity 0.7465 NPC45255
Intermediate Similarity 0.7465 NPC248705
Intermediate Similarity 0.7465 NPC246588
Intermediate Similarity 0.7442 NPC470877
Intermediate Similarity 0.7439 NPC14326
Intermediate Similarity 0.7432 NPC52330
Intermediate Similarity 0.7429 NPC114327
Intermediate Similarity 0.7429 NPC8235
Intermediate Similarity 0.7429 NPC36357
Intermediate Similarity 0.7407 NPC475289
Intermediate Similarity 0.7407 NPC475573
Intermediate Similarity 0.7361 NPC29680
Intermediate Similarity 0.7361 NPC66517
Intermediate Similarity 0.7361 NPC71009
Intermediate Similarity 0.7361 NPC22786
Intermediate Similarity 0.7356 NPC74936
Intermediate Similarity 0.7356 NPC159178
Intermediate Similarity 0.7356 NPC209764
Intermediate Similarity 0.7356 NPC471307
Intermediate Similarity 0.7356 NPC316108
Intermediate Similarity 0.7356 NPC78041
Intermediate Similarity 0.7356 NPC141139
Intermediate Similarity 0.7356 NPC121872
Intermediate Similarity 0.7349 NPC119677
Intermediate Similarity 0.7324 NPC169110
Intermediate Similarity 0.7324 NPC147062
Intermediate Similarity 0.7297 NPC36440
Intermediate Similarity 0.7294 NPC258046
Intermediate Similarity 0.7273 NPC245259
Intermediate Similarity 0.7273 NPC121708
Intermediate Similarity 0.7273 NPC226438
Intermediate Similarity 0.7273 NPC125144
Intermediate Similarity 0.726 NPC113670
Intermediate Similarity 0.726 NPC88566
Intermediate Similarity 0.726 NPC21211
Intermediate Similarity 0.7237 NPC200936
Intermediate Similarity 0.7191 NPC473661
Intermediate Similarity 0.7183 NPC64270
Intermediate Similarity 0.7176 NPC3210
Intermediate Similarity 0.7162 NPC198023
Intermediate Similarity 0.7162 NPC155172
Intermediate Similarity 0.7162 NPC32312
Intermediate Similarity 0.7162 NPC291066
Intermediate Similarity 0.7123 NPC200745
Intermediate Similarity 0.7111 NPC7067
Intermediate Similarity 0.7111 NPC471309
Intermediate Similarity 0.7067 NPC178527
Intermediate Similarity 0.7033 NPC303045
Intermediate Similarity 0.7033 NPC161972
Intermediate Similarity 0.7033 NPC58674
Intermediate Similarity 0.7027 NPC45756
Intermediate Similarity 0.7013 NPC5324
Remote Similarity 0.6974 NPC6107
Remote Similarity 0.6974 NPC267443
Remote Similarity 0.6966 NPC172128
Remote Similarity 0.6962 NPC212463
Remote Similarity 0.6957 NPC471320
Remote Similarity 0.6957 NPC471319
Remote Similarity 0.6957 NPC25565
Remote Similarity 0.6932 NPC325441
Remote Similarity 0.6923 NPC322040
Remote Similarity 0.6923 NPC71140
Remote Similarity 0.6914 NPC110264
Remote Similarity 0.6889 NPC470926
Remote Similarity 0.6882 NPC473501
Remote Similarity 0.6882 NPC311242
Remote Similarity 0.6882 NPC475439
Remote Similarity 0.6875 NPC66775
Remote Similarity 0.686 NPC133162
Remote Similarity 0.6849 NPC147578
Remote Similarity 0.6848 NPC108339
Remote Similarity 0.6842 NPC113837
Remote Similarity 0.6842 NPC289915
Remote Similarity 0.6818 NPC17497
Remote Similarity 0.6818 NPC305602
Remote Similarity 0.6818 NPC60408
Remote Similarity 0.6818 NPC53492
Remote Similarity 0.6804 NPC469974
Remote Similarity 0.6795 NPC139416
Remote Similarity 0.6795 NPC473206
Remote Similarity 0.6795 NPC213570
Remote Similarity 0.6795 NPC246822
Remote Similarity 0.6786 NPC192623
Remote Similarity 0.6778 NPC258627
Remote Similarity 0.6778 NPC78154
Remote Similarity 0.6774 NPC317400
Remote Similarity 0.6757 NPC200624
Remote Similarity 0.6739 NPC469330
Remote Similarity 0.6737 NPC12730
Remote Similarity 0.6711 NPC264470
Remote Similarity 0.6709 NPC251490
Remote Similarity 0.6709 NPC263385
Remote Similarity 0.6709 NPC72670
Remote Similarity 0.6702 NPC472258
Remote Similarity 0.6667 NPC82770
Remote Similarity 0.6667 NPC469457
Remote Similarity 0.6667 NPC311343
Remote Similarity 0.6667 NPC329430
Remote Similarity 0.6667 NPC181786
Remote Similarity 0.6667 NPC78954
Remote Similarity 0.6667 NPC239931
Remote Similarity 0.6629 NPC198747
Remote Similarity 0.6625 NPC1008
Remote Similarity 0.6625 NPC87099
Remote Similarity 0.6625 NPC135433
Remote Similarity 0.6625 NPC226999
Remote Similarity 0.6625 NPC280135
Remote Similarity 0.6625 NPC158028
Remote Similarity 0.6625 NPC74458
Remote Similarity 0.6625 NPC39799
Remote Similarity 0.6625 NPC193578
Remote Similarity 0.6625 NPC208302
Remote Similarity 0.6598 NPC329375
Remote Similarity 0.6588 NPC309279
Remote Similarity 0.6582 NPC98880
Remote Similarity 0.6582 NPC235059
Remote Similarity 0.6582 NPC169222
Remote Similarity 0.6582 NPC16190
Remote Similarity 0.6559 NPC246757
Remote Similarity 0.6559 NPC291070
Remote Similarity 0.6556 NPC30445
Remote Similarity 0.6543 NPC271437
Remote Similarity 0.6543 NPC1901
Remote Similarity 0.6543 NPC285679
Remote Similarity 0.6543 NPC54269
Remote Similarity 0.6531 NPC178902
Remote Similarity 0.6531 NPC471310
Remote Similarity 0.6531 NPC471317
Remote Similarity 0.6531 NPC164859
Remote Similarity 0.6531 NPC202613
Remote Similarity 0.6506 NPC302129
Remote Similarity 0.65 NPC95289
Remote Similarity 0.6489 NPC215351
Remote Similarity 0.6489 NPC20142
Remote Similarity 0.6489 NPC256452
Remote Similarity 0.6484 NPC176858
Remote Similarity 0.6465 NPC194390
Remote Similarity 0.6465 NPC88267
Remote Similarity 0.6465 NPC224610
Remote Similarity 0.6465 NPC113326
Remote Similarity 0.6465 NPC275467
Remote Similarity 0.6463 NPC96835
Remote Similarity 0.6463 NPC108218
Remote Similarity 0.6463 NPC208075
Remote Similarity 0.6463 NPC258492
Remote Similarity 0.6458 NPC322598
Remote Similarity 0.6456 NPC22760
Remote Similarity 0.6452 NPC265521
Remote Similarity 0.642 NPC155429
Remote Similarity 0.642 NPC326200
Remote Similarity 0.6418 NPC11150
Remote Similarity 0.6413 NPC191444
Remote Similarity 0.64 NPC211551
Remote Similarity 0.6386 NPC189371
Remote Similarity 0.6386 NPC307195
Remote Similarity 0.6375 NPC297358
Remote Similarity 0.6374 NPC111233
Remote Similarity 0.6374 NPC262393
Remote Similarity 0.6354 NPC122493
Remote Similarity 0.6354 NPC293628
Remote Similarity 0.6354 NPC33168
Remote Similarity 0.6354 NPC10781

Drug Structure

External Identifiers

TTD   DIB011375
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  163.05
ALogP  0.3073
MLogP  2.23
XLogP  5.14
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  44.45
RO5 Violation  1