Drug Information

Drug ID:  NPD8840
Drug Name:  Pyrithione
Molecular Formula:  C5H5NOS
Canonical SMILES:  Sc1ccccn1=O
Standard InCHI:  InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H
Standard InCHIKey:  FGVVTMRZYROCTH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8840

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 0.9474 NPC11863
High Similarity 0.9231 NPC56856
High Similarity 0.8947 NPC473901
High Similarity 0.8926 NPC135488
High Similarity 0.8545 NPC83987
Intermediate Similarity 0.8103 NPC231655
Intermediate Similarity 0.8103 NPC76540
Intermediate Similarity 0.7899 NPC27802
Intermediate Similarity 0.7769 NPC235843
Intermediate Similarity 0.7581 NPC84268
Intermediate Similarity 0.7519 NPC290094
Intermediate Similarity 0.746 NPC297486
Intermediate Similarity 0.746 NPC240136
Intermediate Similarity 0.746 NPC471402
Intermediate Similarity 0.7402 NPC143603
Intermediate Similarity 0.7402 NPC91958
Intermediate Similarity 0.7348 NPC169625
Intermediate Similarity 0.7348 NPC202957
Intermediate Similarity 0.7239 NPC89490
Intermediate Similarity 0.7231 NPC48564
Intermediate Similarity 0.7231 NPC265605
Intermediate Similarity 0.7231 NPC182570
Intermediate Similarity 0.7185 NPC475105
Intermediate Similarity 0.7185 NPC329896
Intermediate Similarity 0.7185 NPC475090
Intermediate Similarity 0.7143 NPC151489
Intermediate Similarity 0.7121 NPC46358
Intermediate Similarity 0.7119 NPC213774
Intermediate Similarity 0.7068 NPC27740
Intermediate Similarity 0.7068 NPC476322
Intermediate Similarity 0.7037 NPC306397
Intermediate Similarity 0.7037 NPC471313
Intermediate Similarity 0.7037 NPC471311
Intermediate Similarity 0.7037 NPC212125
Intermediate Similarity 0.7037 NPC165370
Intermediate Similarity 0.7015 NPC166424
Intermediate Similarity 0.7015 NPC146373
Intermediate Similarity 0.7015 NPC245244
Remote Similarity 0.6985 NPC471589
Remote Similarity 0.6985 NPC313823
Remote Similarity 0.6884 NPC315320
Remote Similarity 0.6861 NPC287895
Remote Similarity 0.6835 NPC256893
Remote Similarity 0.6835 NPC174421
Remote Similarity 0.6835 NPC324611
Remote Similarity 0.6835 NPC471322
Remote Similarity 0.6812 NPC476131
Remote Similarity 0.6791 NPC329825
Remote Similarity 0.6786 NPC330326
Remote Similarity 0.6786 NPC322488
Remote Similarity 0.6763 NPC69914
Remote Similarity 0.6763 NPC282398
Remote Similarity 0.6735 NPC285731
Remote Similarity 0.6715 NPC476140
Remote Similarity 0.6714 NPC101165
Remote Similarity 0.6643 NPC29702
Remote Similarity 0.6643 NPC328029
Remote Similarity 0.6597 NPC471312
Remote Similarity 0.6597 NPC114310
Remote Similarity 0.6597 NPC65408
Remote Similarity 0.6579 NPC138842
Remote Similarity 0.6558 NPC469897
Remote Similarity 0.6552 NPC14223
Remote Similarity 0.6522 NPC69277
Remote Similarity 0.6483 NPC314102
Remote Similarity 0.6483 NPC251722
Remote Similarity 0.6479 NPC82295
Remote Similarity 0.6463 NPC318935
Remote Similarity 0.6454 NPC71236
Remote Similarity 0.6452 NPC236711
Remote Similarity 0.6438 NPC169433
Remote Similarity 0.6424 NPC470111
Remote Similarity 0.6403 NPC273714
Remote Similarity 0.6395 NPC315348
Remote Similarity 0.6395 NPC316811
Remote Similarity 0.6395 NPC32002
Remote Similarity 0.6357 NPC151779
Remote Similarity 0.6333 NPC159630
Remote Similarity 0.6333 NPC230085
Remote Similarity 0.6333 NPC471323
Remote Similarity 0.6316 NPC471957
Remote Similarity 0.6316 NPC143156
Remote Similarity 0.6309 NPC476454
Remote Similarity 0.6301 NPC96102
Remote Similarity 0.6301 NPC29886
Remote Similarity 0.6301 NPC261195
Remote Similarity 0.6299 NPC216713
Remote Similarity 0.6299 NPC470823
Remote Similarity 0.6291 NPC167400
Remote Similarity 0.6281 NPC196580
Remote Similarity 0.6267 NPC477977
Remote Similarity 0.6259 NPC150259
Remote Similarity 0.6259 NPC84911
Remote Similarity 0.6259 NPC105127
Remote Similarity 0.625 NPC302159
Remote Similarity 0.625 NPC220523
Remote Similarity 0.6233 NPC23215
Remote Similarity 0.6233 NPC291517
Remote Similarity 0.6222 NPC148140
Remote Similarity 0.6209 NPC112741
Remote Similarity 0.6209 NPC477974
Remote Similarity 0.6184 NPC467188
Remote Similarity 0.6184 NPC86288
Remote Similarity 0.6176 NPC81561
Remote Similarity 0.6174 NPC110126
Remote Similarity 0.6174 NPC73767
Remote Similarity 0.6159 NPC190296
Remote Similarity 0.6149 NPC472288
Remote Similarity 0.6144 NPC63545
Remote Similarity 0.6135 NPC32534
Remote Similarity 0.6133 NPC469780
Remote Similarity 0.6133 NPC469783
Remote Similarity 0.6133 NPC469768
Remote Similarity 0.6133 NPC230002
Remote Similarity 0.6133 NPC469767
Remote Similarity 0.6133 NPC469779
Remote Similarity 0.6133 NPC469761
Remote Similarity 0.6133 NPC279081
Remote Similarity 0.6133 NPC469784
Remote Similarity 0.6131 NPC54102
Remote Similarity 0.6131 NPC162689
Remote Similarity 0.6107 NPC104049
Remote Similarity 0.6104 NPC179787
Remote Similarity 0.6104 NPC469811
Remote Similarity 0.6104 NPC105811
Remote Similarity 0.6104 NPC201380
Remote Similarity 0.6103 NPC476566
Remote Similarity 0.6093 NPC469766
Remote Similarity 0.6078 NPC314372
Remote Similarity 0.6078 NPC159856
Remote Similarity 0.6065 NPC321911
Remote Similarity 0.6053 NPC320863
Remote Similarity 0.6051 NPC200214
Remote Similarity 0.6051 NPC107287
Remote Similarity 0.6051 NPC312860
Remote Similarity 0.6043 NPC215519
Remote Similarity 0.6026 NPC40070
Remote Similarity 0.6025 NPC71079
Remote Similarity 0.6025 NPC225018
Remote Similarity 0.6025 NPC48192
Remote Similarity 0.6014 NPC75999
Remote Similarity 0.6013 NPC263455
Remote Similarity 0.5988 NPC474217
Remote Similarity 0.5987 NPC88121
Remote Similarity 0.5987 NPC472260
Remote Similarity 0.5987 NPC70406
Remote Similarity 0.5987 NPC470233
Remote Similarity 0.5975 NPC51054
Remote Similarity 0.5974 NPC469525
Remote Similarity 0.5951 NPC85918
Remote Similarity 0.5949 NPC325903
Remote Similarity 0.5939 NPC91895
Remote Similarity 0.5938 NPC138018
Remote Similarity 0.5938 NPC129721
Remote Similarity 0.5935 NPC288838
Remote Similarity 0.5935 NPC143872
Remote Similarity 0.5935 NPC316069
Remote Similarity 0.5924 NPC105818
Remote Similarity 0.5924 NPC24678
Remote Similarity 0.5924 NPC313889
Remote Similarity 0.5915 NPC127730
Remote Similarity 0.5915 NPC278366
Remote Similarity 0.5912 NPC209362
Remote Similarity 0.5912 NPC229055
Remote Similarity 0.5901 NPC293487
Remote Similarity 0.5901 NPC80681
Remote Similarity 0.5901 NPC113812
Remote Similarity 0.5882 NPC164228
Remote Similarity 0.5875 NPC74357
Remote Similarity 0.5875 NPC476464
Remote Similarity 0.5875 NPC115049
Remote Similarity 0.5874 NPC122718
Remote Similarity 0.5864 NPC25899
Remote Similarity 0.5862 NPC278451
Remote Similarity 0.5862 NPC74382
Remote Similarity 0.5862 NPC206251
Remote Similarity 0.5855 NPC104483
Remote Similarity 0.5849 NPC469765
Remote Similarity 0.5849 NPC251391
Remote Similarity 0.5849 NPC259644
Remote Similarity 0.5849 NPC469786
Remote Similarity 0.5849 NPC25008
Remote Similarity 0.5849 NPC469763
Remote Similarity 0.5849 NPC73952
Remote Similarity 0.5849 NPC469760
Remote Similarity 0.5843 NPC476518
Remote Similarity 0.5839 NPC213914
Remote Similarity 0.5828 NPC124542
Remote Similarity 0.5828 NPC478185
Remote Similarity 0.5828 NPC242116
Remote Similarity 0.5828 NPC471177
Remote Similarity 0.5828 NPC59779
Remote Similarity 0.5823 NPC53947
Remote Similarity 0.5813 NPC75540
Remote Similarity 0.5813 NPC211572
Remote Similarity 0.5813 NPC80597
Remote Similarity 0.5813 NPC212376
Remote Similarity 0.5813 NPC70922
Remote Similarity 0.5808 NPC121658
Remote Similarity 0.5808 NPC14651

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  127.01
ALogP  0.4877
MLogP  1.68
XLogP  1.24
HDA  0
HBD  0
Rotatable Bonds  1
TPSA  64.26
RO5 Violation  0