Drug Information

Drug ID:  NPD9685
Drug Name:  Haloprogin
Molecular Formula:  C9H4Cl3IO
Canonical SMILES:  Clc1cc(Cl)c(cc1OCC#CI)Cl
Standard InCHI:  InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
Standard InCHIKey:  CTETYYAZBPJBHE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9685

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 0.7705 NPC161768
Intermediate Similarity 0.7642 NPC204617
Intermediate Similarity 0.746 NPC205213
Intermediate Similarity 0.7458 NPC175931
Remote Similarity 0.697 NPC235370
Remote Similarity 0.693 NPC174048
Remote Similarity 0.693 NPC322888
Remote Similarity 0.6903 NPC63479
Remote Similarity 0.6528 NPC45134
Remote Similarity 0.6528 NPC258837
Remote Similarity 0.6528 NPC72636
Remote Similarity 0.6496 NPC8058
Remote Similarity 0.6475 NPC246991
Remote Similarity 0.646 NPC125306
Remote Similarity 0.641 NPC318429
Remote Similarity 0.6383 NPC193334
Remote Similarity 0.6338 NPC139335
Remote Similarity 0.6324 NPC90577
Remote Similarity 0.6316 NPC38459
Remote Similarity 0.6316 NPC33756
Remote Similarity 0.6306 NPC124576
Remote Similarity 0.6174 NPC23837
Remote Similarity 0.6131 NPC14287
Remote Similarity 0.6103 NPC67791
Remote Similarity 0.6098 NPC95755
Remote Similarity 0.6098 NPC313918
Remote Similarity 0.609 NPC282294
Remote Similarity 0.6087 NPC27198
Remote Similarity 0.6087 NPC151237
Remote Similarity 0.6067 NPC142803
Remote Similarity 0.6048 NPC314803
Remote Similarity 0.6048 NPC471576
Remote Similarity 0.6048 NPC132725
Remote Similarity 0.6017 NPC206876
Remote Similarity 0.6 NPC33402
Remote Similarity 0.5966 NPC47422
Remote Similarity 0.5952 NPC51633
Remote Similarity 0.5917 NPC99886
Remote Similarity 0.5917 NPC177844
Remote Similarity 0.5917 NPC8002
Remote Similarity 0.5917 NPC302546
Remote Similarity 0.5917 NPC259134
Remote Similarity 0.5912 NPC56379
Remote Similarity 0.5906 NPC192596
Remote Similarity 0.589 NPC66643
Remote Similarity 0.589 NPC273984
Remote Similarity 0.5868 NPC71853
Remote Similarity 0.5859 NPC38079
Remote Similarity 0.5859 NPC108875
Remote Similarity 0.5859 NPC283546
Remote Similarity 0.5855 NPC182475
Remote Similarity 0.5852 NPC244403
Remote Similarity 0.5833 NPC157213
Remote Similarity 0.582 NPC321956
Remote Similarity 0.5814 NPC128730
Remote Similarity 0.5814 NPC17537
Remote Similarity 0.5814 NPC470393
Remote Similarity 0.5814 NPC8302
Remote Similarity 0.5814 NPC473855
Remote Similarity 0.5794 NPC307039
Remote Similarity 0.5789 NPC266932
Remote Similarity 0.5769 NPC473653
Remote Similarity 0.5769 NPC41594
Remote Similarity 0.5769 NPC176971
Remote Similarity 0.5769 NPC326801
Remote Similarity 0.5748 NPC107101
Remote Similarity 0.5746 NPC115379
Remote Similarity 0.5726 NPC471581
Remote Similarity 0.5725 NPC258171
Remote Similarity 0.5725 NPC157473
Remote Similarity 0.5725 NPC194034
Remote Similarity 0.5725 NPC151530
Remote Similarity 0.5724 NPC252901
Remote Similarity 0.5704 NPC301735
Remote Similarity 0.5704 NPC91452
Remote Similarity 0.5703 NPC307425
Remote Similarity 0.5695 NPC475423
Remote Similarity 0.5682 NPC291837
Remote Similarity 0.5674 NPC42644
Remote Similarity 0.5669 NPC100870
Remote Similarity 0.5659 NPC319933
Remote Similarity 0.5659 NPC179686
Remote Similarity 0.5658 NPC86087
Remote Similarity 0.5652 NPC142042
Remote Similarity 0.5639 NPC149545
Remote Similarity 0.5625 NPC13755
Remote Similarity 0.5612 NPC15350
Remote Similarity 0.56 NPC114325
Remote Similarity 0.56 NPC16649

Drug Structure

External Identifiers

TTD   DAP001332
DrugBank   DB00793
ChEMBL   CHEMBL1289
IUPHAR/BPS  
PharmaGKB   PA164768737
KEGG Drug   D00339
PubChem CID   3561
ChEBI   5614
CAS Number  777-11-7

Drug Properties

Molecular Weight  359.84
ALogP  3.1029
MLogP  1.9
XLogP  4.138
HDA  0
HBD  0
Rotatable Bonds  5
TPSA  9.23
RO5 Violation  0