Drug Information

Drug ID:  NPD60
Drug Name:  Pyrithione Zinc
Molecular Formula:  2C5H5NOS.Zn
Canonical SMILES:  [S-]c1ccccn1=O.[S-]c1ccccn1=O.[Zn+2]
Standard InCHI:  InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2
Standard InCHIKey:  OTPSWLRZXRHDNX-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD60

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 0.9643 NPC11863
High Similarity 0.9391 NPC56856
High Similarity 0.9107 NPC473901
High Similarity 0.9076 NPC135488
High Similarity 0.8704 NPC83987
Intermediate Similarity 0.8246 NPC76540
Intermediate Similarity 0.8246 NPC231655
Intermediate Similarity 0.8034 NPC27802
Intermediate Similarity 0.7899 NPC235843
Intermediate Similarity 0.7705 NPC84268
Intermediate Similarity 0.7638 NPC290094
Intermediate Similarity 0.7581 NPC471402
Intermediate Similarity 0.7581 NPC240136
Intermediate Similarity 0.7581 NPC297486
Intermediate Similarity 0.752 NPC91958
Intermediate Similarity 0.752 NPC143603
Intermediate Similarity 0.7462 NPC202957
Intermediate Similarity 0.7462 NPC169625
Intermediate Similarity 0.7348 NPC89490
Intermediate Similarity 0.7344 NPC182570
Intermediate Similarity 0.7344 NPC48564
Intermediate Similarity 0.7344 NPC265605
Intermediate Similarity 0.7293 NPC475090
Intermediate Similarity 0.7293 NPC329896
Intermediate Similarity 0.7293 NPC475105
Intermediate Similarity 0.7252 NPC151489
Intermediate Similarity 0.7241 NPC213774
Intermediate Similarity 0.7231 NPC46358
Intermediate Similarity 0.7176 NPC27740
Intermediate Similarity 0.7176 NPC476322
Intermediate Similarity 0.7143 NPC471311
Intermediate Similarity 0.7143 NPC212125
Intermediate Similarity 0.7143 NPC165370
Intermediate Similarity 0.7143 NPC306397
Intermediate Similarity 0.7143 NPC471313
Intermediate Similarity 0.7121 NPC245244
Intermediate Similarity 0.7121 NPC146373
Intermediate Similarity 0.7121 NPC166424
Intermediate Similarity 0.709 NPC471589
Intermediate Similarity 0.709 NPC313823
Remote Similarity 0.6985 NPC315320
Remote Similarity 0.6963 NPC287895
Remote Similarity 0.6934 NPC174421
Remote Similarity 0.6934 NPC471322
Remote Similarity 0.6934 NPC256893
Remote Similarity 0.6934 NPC324611
Remote Similarity 0.6912 NPC476131
Remote Similarity 0.6894 NPC329825
Remote Similarity 0.6884 NPC322488
Remote Similarity 0.6884 NPC330326
Remote Similarity 0.6861 NPC69914
Remote Similarity 0.6861 NPC282398
Remote Similarity 0.6815 NPC476140
Remote Similarity 0.6812 NPC101165
Remote Similarity 0.6738 NPC328029
Remote Similarity 0.6738 NPC29702
Remote Similarity 0.6712 NPC285731
Remote Similarity 0.669 NPC65408
Remote Similarity 0.669 NPC114310
Remote Similarity 0.669 NPC471312
Remote Similarity 0.6667 NPC14223
Remote Similarity 0.6667 NPC138842
Remote Similarity 0.6645 NPC469897
Remote Similarity 0.6573 NPC314102
Remote Similarity 0.6573 NPC251722
Remote Similarity 0.6571 NPC82295
Remote Similarity 0.6552 NPC318935
Remote Similarity 0.6547 NPC71236
Remote Similarity 0.6536 NPC236711
Remote Similarity 0.6528 NPC169433
Remote Similarity 0.651 NPC470111
Remote Similarity 0.6496 NPC273714
Remote Similarity 0.6483 NPC315348
Remote Similarity 0.6483 NPC316811
Remote Similarity 0.6483 NPC32002
Remote Similarity 0.6449 NPC151779
Remote Similarity 0.6419 NPC471323
Remote Similarity 0.6419 NPC159630
Remote Similarity 0.6419 NPC230085
Remote Similarity 0.6412 NPC143156
Remote Similarity 0.64 NPC471957
Remote Similarity 0.6395 NPC476454
Remote Similarity 0.6389 NPC29886
Remote Similarity 0.6389 NPC261195
Remote Similarity 0.6389 NPC96102
Remote Similarity 0.6387 NPC196580
Remote Similarity 0.6382 NPC216713
Remote Similarity 0.6377 NPC69277
Remote Similarity 0.6376 NPC167400
Remote Similarity 0.6351 NPC477977
Remote Similarity 0.6345 NPC84911
Remote Similarity 0.6345 NPC150259
Remote Similarity 0.6345 NPC105127
Remote Similarity 0.6333 NPC302159
Remote Similarity 0.6333 NPC220523
Remote Similarity 0.6319 NPC23215
Remote Similarity 0.6319 NPC291517
Remote Similarity 0.6316 NPC148140
Remote Similarity 0.6291 NPC112741
Remote Similarity 0.6291 NPC477974
Remote Similarity 0.6275 NPC470823
Remote Similarity 0.6269 NPC81561
Remote Similarity 0.6267 NPC86288
Remote Similarity 0.6267 NPC467188
Remote Similarity 0.6259 NPC73767
Remote Similarity 0.6259 NPC110126
Remote Similarity 0.6242 NPC190296
Remote Similarity 0.6233 NPC472288
Remote Similarity 0.6225 NPC63545
Remote Similarity 0.6222 NPC54102
Remote Similarity 0.6222 NPC162689
Remote Similarity 0.6216 NPC469783
Remote Similarity 0.6216 NPC230002
Remote Similarity 0.6216 NPC279081
Remote Similarity 0.6216 NPC469767
Remote Similarity 0.6216 NPC469761
Remote Similarity 0.6216 NPC469779
Remote Similarity 0.6216 NPC469780
Remote Similarity 0.6216 NPC469768
Remote Similarity 0.6216 NPC469784
Remote Similarity 0.6211 NPC32534
Remote Similarity 0.6194 NPC476566
Remote Similarity 0.619 NPC104049
Remote Similarity 0.6184 NPC179787
Remote Similarity 0.6184 NPC469811
Remote Similarity 0.6184 NPC105811
Remote Similarity 0.6184 NPC201380
Remote Similarity 0.6174 NPC469766
Remote Similarity 0.6159 NPC159856
Remote Similarity 0.6159 NPC314372
Remote Similarity 0.6144 NPC321911
Remote Similarity 0.6133 NPC320863
Remote Similarity 0.6131 NPC215519
Remote Similarity 0.6129 NPC107287
Remote Similarity 0.6129 NPC312860
Remote Similarity 0.6129 NPC200214
Remote Similarity 0.6104 NPC40070
Remote Similarity 0.6101 NPC71079
Remote Similarity 0.6101 NPC225018
Remote Similarity 0.6101 NPC48192
Remote Similarity 0.609 NPC263455
Remote Similarity 0.6067 NPC88121
Remote Similarity 0.6065 NPC70406
Remote Similarity 0.6065 NPC470233
Remote Similarity 0.6065 NPC472260
Remote Similarity 0.6062 NPC474217
Remote Similarity 0.6053 NPC469525
Remote Similarity 0.6051 NPC51054
Remote Similarity 0.6026 NPC325903
Remote Similarity 0.6025 NPC85918
Remote Similarity 0.6013 NPC143872
Remote Similarity 0.6013 NPC288838
Remote Similarity 0.6013 NPC138018
Remote Similarity 0.6013 NPC316069
Remote Similarity 0.6013 NPC129721
Remote Similarity 0.6012 NPC91895
Remote Similarity 0.6 NPC313889
Remote Similarity 0.6 NPC24678
Remote Similarity 0.6 NPC105818
Remote Similarity 0.5988 NPC127730
Remote Similarity 0.5988 NPC278366
Remote Similarity 0.5987 NPC209362
Remote Similarity 0.5987 NPC229055
Remote Similarity 0.5975 NPC293487
Remote Similarity 0.5975 NPC80681
Remote Similarity 0.5975 NPC113812
Remote Similarity 0.5957 NPC122718
Remote Similarity 0.5952 NPC164228
Remote Similarity 0.5949 NPC74357
Remote Similarity 0.5949 NPC476464
Remote Similarity 0.5949 NPC115049
Remote Similarity 0.5944 NPC278451
Remote Similarity 0.5938 NPC25899
Remote Similarity 0.5933 NPC104483
Remote Similarity 0.593 NPC206251
Remote Similarity 0.593 NPC74382
Remote Similarity 0.5924 NPC469765
Remote Similarity 0.5924 NPC469763
Remote Similarity 0.5924 NPC259644
Remote Similarity 0.5924 NPC25008
Remote Similarity 0.5924 NPC73952
Remote Similarity 0.5924 NPC251391
Remote Similarity 0.5924 NPC469786
Remote Similarity 0.5924 NPC469760
Remote Similarity 0.5915 NPC476518
Remote Similarity 0.5912 NPC213914
Remote Similarity 0.5901 NPC478185
Remote Similarity 0.5901 NPC59779
Remote Similarity 0.5901 NPC242116
Remote Similarity 0.5901 NPC471177
Remote Similarity 0.5901 NPC124542
Remote Similarity 0.5897 NPC53947
Remote Similarity 0.5886 NPC211572
Remote Similarity 0.5886 NPC80597
Remote Similarity 0.5886 NPC70922
Remote Similarity 0.5886 NPC212376
Remote Similarity 0.5886 NPC75540
Remote Similarity 0.5879 NPC14651
Remote Similarity 0.5879 NPC121658
Remote Similarity 0.5878 NPC198988

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  126.00
ALogP  -0.0233
MLogP  1.68
XLogP  0.673
HDA  0
HBD  0
Rotatable Bonds  1
TPSA  25.46
RO5 Violation  0