Drug Information

Drug ID:  NPD3508
Drug Name:  Hetacillin Potassium
Molecular Formula:  C19H23N3O4S.K
Canonical SMILES:  [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1.[K+]
Standard InCHI:  InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1
Standard InCHIKey:  QRSPJBLLJXVPDD-XFAPPKAWSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3508

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 0.8082 NPC468984
Intermediate Similarity 0.7308 NPC13470
Intermediate Similarity 0.7059 NPC89489
Remote Similarity 0.6781 NPC302169
Remote Similarity 0.673 NPC322878
Remote Similarity 0.6711 NPC300315
Remote Similarity 0.6667 NPC469903
Remote Similarity 0.6667 NPC315388
Remote Similarity 0.6667 NPC476198
Remote Similarity 0.6647 NPC285622
Remote Similarity 0.6647 NPC222029
Remote Similarity 0.6625 NPC315266
Remote Similarity 0.6624 NPC132636
Remote Similarity 0.6607 NPC276085
Remote Similarity 0.6564 NPC283783
Remote Similarity 0.6554 NPC200964
Remote Similarity 0.6547 NPC67043
Remote Similarity 0.6547 NPC473418
Remote Similarity 0.6543 NPC311658
Remote Similarity 0.6522 NPC471680
Remote Similarity 0.651 NPC71684
Remote Similarity 0.6509 NPC469902
Remote Similarity 0.6509 NPC469901
Remote Similarity 0.6503 NPC105717
Remote Similarity 0.65 NPC77905
Remote Similarity 0.6494 NPC200589
Remote Similarity 0.6488 NPC324850
Remote Similarity 0.6471 NPC322598
Remote Similarity 0.6471 NPC68650
Remote Similarity 0.6433 NPC141050
Remote Similarity 0.6418 NPC71140
Remote Similarity 0.6415 NPC92784
Remote Similarity 0.6415 NPC98424
Remote Similarity 0.6415 NPC178662
Remote Similarity 0.6415 NPC476133
Remote Similarity 0.6415 NPC470884
Remote Similarity 0.6407 NPC473002
Remote Similarity 0.6405 NPC322433
Remote Similarity 0.6395 NPC315276
Remote Similarity 0.6395 NPC14672
Remote Similarity 0.6395 NPC285926
Remote Similarity 0.6382 NPC222466
Remote Similarity 0.638 NPC262077
Remote Similarity 0.6369 NPC153554
Remote Similarity 0.6364 NPC242269
Remote Similarity 0.6358 NPC52748
Remote Similarity 0.6358 NPC476978
Remote Similarity 0.6347 NPC286551
Remote Similarity 0.6347 NPC66936
Remote Similarity 0.6346 NPC130309
Remote Similarity 0.634 NPC101719
Remote Similarity 0.6335 NPC269398
Remote Similarity 0.6335 NPC263493
Remote Similarity 0.6329 NPC162417
Remote Similarity 0.6329 NPC316104
Remote Similarity 0.6328 NPC317725
Remote Similarity 0.6328 NPC318930
Remote Similarity 0.6328 NPC326407
Remote Similarity 0.6328 NPC317362
Remote Similarity 0.6323 NPC473322
Remote Similarity 0.6303 NPC240848
Remote Similarity 0.6287 NPC473329
Remote Similarity 0.6286 NPC469904
Remote Similarity 0.6276 NPC475013
Remote Similarity 0.627 NPC128582
Remote Similarity 0.6258 NPC315283
Remote Similarity 0.6258 NPC314388
Remote Similarity 0.6256 NPC470491
Remote Similarity 0.6222 NPC473661
Remote Similarity 0.6221 NPC473003
Remote Similarity 0.622 NPC316008
Remote Similarity 0.622 NPC313867
Remote Similarity 0.622 NPC209509
Remote Similarity 0.6209 NPC6975
Remote Similarity 0.6205 NPC471820
Remote Similarity 0.6205 NPC471821
Remote Similarity 0.6196 NPC161069
Remote Similarity 0.6194 NPC477937
Remote Similarity 0.6194 NPC136453
Remote Similarity 0.619 NPC476048
Remote Similarity 0.6182 NPC314358
Remote Similarity 0.6174 NPC239357
Remote Similarity 0.6169 NPC22746
Remote Similarity 0.6168 NPC2501
Remote Similarity 0.6167 NPC473001
Remote Similarity 0.6167 NPC14849
Remote Similarity 0.6154 NPC105114
Remote Similarity 0.6154 NPC239990
Remote Similarity 0.6154 NPC152850
Remote Similarity 0.6154 NPC89923
Remote Similarity 0.6154 NPC71933
Remote Similarity 0.6149 NPC471264
Remote Similarity 0.6149 NPC471123
Remote Similarity 0.6149 NPC471265
Remote Similarity 0.6139 NPC255447
Remote Similarity 0.6139 NPC126458
Remote Similarity 0.6133 NPC470545
Remote Similarity 0.6127 NPC469974
Remote Similarity 0.6122 NPC474584
Remote Similarity 0.6121 NPC5620
Remote Similarity 0.6115 NPC111428
Remote Similarity 0.6111 NPC469900
Remote Similarity 0.6111 NPC55529
Remote Similarity 0.6104 NPC175726
Remote Similarity 0.6104 NPC474082
Remote Similarity 0.6102 NPC473000
Remote Similarity 0.6098 NPC471164
Remote Similarity 0.6093 NPC470546
Remote Similarity 0.6093 NPC220698
Remote Similarity 0.6091 NPC285192
Remote Similarity 0.6087 NPC314835
Remote Similarity 0.6081 NPC276949
Remote Similarity 0.6081 NPC35850
Remote Similarity 0.6078 NPC202521
Remote Similarity 0.6074 NPC469560
Remote Similarity 0.6069 NPC469898
Remote Similarity 0.6067 NPC470544
Remote Similarity 0.6062 NPC287401
Remote Similarity 0.6059 NPC122590
Remote Similarity 0.6056 NPC328611
Remote Similarity 0.6054 NPC307396
Remote Similarity 0.6054 NPC329011
Remote Similarity 0.6048 NPC313850
Remote Similarity 0.6048 NPC138775
Remote Similarity 0.6044 NPC131450
Remote Similarity 0.6044 NPC147298
Remote Similarity 0.6044 NPC182057
Remote Similarity 0.6043 NPC10781
Remote Similarity 0.6043 NPC122493
Remote Similarity 0.6043 NPC293628
Remote Similarity 0.604 NPC33742
Remote Similarity 0.6038 NPC157311
Remote Similarity 0.6025 NPC248283
Remote Similarity 0.6023 NPC328270
Remote Similarity 0.6023 NPC189116
Remote Similarity 0.6013 NPC27833
Remote Similarity 0.6013 NPC476990
Remote Similarity 0.6011 NPC129486
Remote Similarity 0.6 NPC309531
Remote Similarity 0.6 NPC472102
Remote Similarity 0.6 NPC470301
Remote Similarity 0.6 NPC8761
Remote Similarity 0.6 NPC197470
Remote Similarity 0.6 NPC101139
Remote Similarity 0.6 NPC139326
Remote Similarity 0.6 NPC44805
Remote Similarity 0.5989 NPC329731
Remote Similarity 0.5988 NPC314114
Remote Similarity 0.5988 NPC470822
Remote Similarity 0.5988 NPC473580
Remote Similarity 0.5986 NPC319579
Remote Similarity 0.5979 NPC276430
Remote Similarity 0.5977 NPC1390
Remote Similarity 0.5977 NPC62104
Remote Similarity 0.5976 NPC129666
Remote Similarity 0.5969 NPC477179
Remote Similarity 0.5969 NPC477638
Remote Similarity 0.5969 NPC477632
Remote Similarity 0.5952 NPC83790
Remote Similarity 0.5952 NPC128237
Remote Similarity 0.5952 NPC145113
Remote Similarity 0.5952 NPC329761
Remote Similarity 0.5952 NPC225648
Remote Similarity 0.5944 NPC164859
Remote Similarity 0.5944 NPC355
Remote Similarity 0.5943 NPC469243
Remote Similarity 0.5941 NPC109787
Remote Similarity 0.5941 NPC7817
Remote Similarity 0.5941 NPC475168
Remote Similarity 0.5939 NPC477178
Remote Similarity 0.5939 NPC477180
Remote Similarity 0.5939 NPC477181
Remote Similarity 0.5939 NPC254850
Remote Similarity 0.5938 NPC477639
Remote Similarity 0.5935 NPC252878
Remote Similarity 0.5932 NPC210377
Remote Similarity 0.5932 NPC5719
Remote Similarity 0.5932 NPC217804
Remote Similarity 0.5932 NPC22883
Remote Similarity 0.5931 NPC474804
Remote Similarity 0.5931 NPC327481
Remote Similarity 0.5931 NPC474973
Remote Similarity 0.5931 NPC130898
Remote Similarity 0.5929 NPC324569
Remote Similarity 0.5928 NPC106118
Remote Similarity 0.5926 NPC474473
Remote Similarity 0.5926 NPC477636
Remote Similarity 0.592 NPC197743
Remote Similarity 0.592 NPC297145
Remote Similarity 0.5917 NPC189908
Remote Similarity 0.5915 NPC287358
Remote Similarity 0.5912 NPC475532
Remote Similarity 0.5912 NPC209389
Remote Similarity 0.5909 NPC477174
Remote Similarity 0.5909 NPC477173
Remote Similarity 0.5909 NPC225400
Remote Similarity 0.5909 NPC470490
Remote Similarity 0.5906 NPC300443
Remote Similarity 0.5904 NPC197682
Remote Similarity 0.5904 NPC4910

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  388.13
ALogP  -1.6394
MLogP  2.67
XLogP  2.725
HDA  7
HBD  1
Rotatable Bonds  8
TPSA  118.08
RO5 Violation  0