Drug Information

Drug ID:  NPD6993
Drug Name:  Difenoxin Hydrochloride
Molecular Formula:  C28H28N2O2.ClH
Canonical SMILES:  N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(C(=O)O)c1ccccc1.Cl
Standard InCHI:  InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H
Standard InCHIKey:  VMIZTXDGZPTKIK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6993

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 0.8276 NPC158854
Intermediate Similarity 0.8077 NPC313663
Intermediate Similarity 0.7574 NPC316906
Intermediate Similarity 0.7442 NPC291027
Intermediate Similarity 0.7442 NPC84281
Intermediate Similarity 0.7442 NPC213126
Intermediate Similarity 0.7442 NPC169485
Intermediate Similarity 0.7442 NPC317474
Intermediate Similarity 0.7197 NPC285394
Intermediate Similarity 0.7059 NPC69496
Intermediate Similarity 0.7049 NPC167336
Intermediate Similarity 0.704 NPC319579
Intermediate Similarity 0.7015 NPC474847
Intermediate Similarity 0.7009 NPC172925
Intermediate Similarity 0.7 NPC128248
Intermediate Similarity 0.7 NPC136810
Intermediate Similarity 0.7 NPC133809
Remote Similarity 0.6992 NPC94751
Remote Similarity 0.6992 NPC142326
Remote Similarity 0.6991 NPC322387
Remote Similarity 0.6975 NPC322598
Remote Similarity 0.6963 NPC65310
Remote Similarity 0.696 NPC292758
Remote Similarity 0.696 NPC65855
Remote Similarity 0.6957 NPC70940
Remote Similarity 0.6957 NPC274455
Remote Similarity 0.6957 NPC86670
Remote Similarity 0.6937 NPC285773
Remote Similarity 0.6937 NPC44830
Remote Similarity 0.6912 NPC199738
Remote Similarity 0.6912 NPC210950
Remote Similarity 0.6911 NPC473418
Remote Similarity 0.6911 NPC476198
Remote Similarity 0.6906 NPC245836
Remote Similarity 0.6906 NPC233910
Remote Similarity 0.6889 NPC4974
Remote Similarity 0.687 NPC9822
Remote Similarity 0.6835 NPC246913
Remote Similarity 0.681 NPC172128
Remote Similarity 0.6783 NPC329064
Remote Similarity 0.6777 NPC12730
Remote Similarity 0.6774 NPC67043
Remote Similarity 0.6772 NPC95126
Remote Similarity 0.6772 NPC475002
Remote Similarity 0.6752 NPC86987
Remote Similarity 0.675 NPC293628
Remote Similarity 0.675 NPC324569
Remote Similarity 0.675 NPC122493
Remote Similarity 0.675 NPC10781
Remote Similarity 0.6748 NPC329556
Remote Similarity 0.6748 NPC164859
Remote Similarity 0.6744 NPC471721
Remote Similarity 0.6739 NPC111428
Remote Similarity 0.6721 NPC225079
Remote Similarity 0.672 NPC45033
Remote Similarity 0.6715 NPC136453
Remote Similarity 0.6714 NPC257390
Remote Similarity 0.6692 NPC33742
Remote Similarity 0.6667 NPC153007
Remote Similarity 0.6667 NPC127343
Remote Similarity 0.6667 NPC71933
Remote Similarity 0.6667 NPC152850
Remote Similarity 0.6667 NPC239990
Remote Similarity 0.6667 NPC89923
Remote Similarity 0.6667 NPC105114
Remote Similarity 0.6643 NPC120251
Remote Similarity 0.6641 NPC313981
Remote Similarity 0.6641 NPC473573
Remote Similarity 0.664 NPC471186
Remote Similarity 0.6639 NPC221825
Remote Similarity 0.6619 NPC473322
Remote Similarity 0.6615 NPC276949
Remote Similarity 0.6615 NPC35850
Remote Similarity 0.6613 NPC255676
Remote Similarity 0.6587 NPC191215
Remote Similarity 0.6587 NPC274089
Remote Similarity 0.6585 NPC264728
Remote Similarity 0.6573 NPC473360
Remote Similarity 0.6569 NPC473938
Remote Similarity 0.6565 NPC221275
Remote Similarity 0.6549 NPC244866
Remote Similarity 0.6547 NPC305717
Remote Similarity 0.6544 NPC26285
Remote Similarity 0.6541 NPC470545
Remote Similarity 0.6538 NPC474584
Remote Similarity 0.6538 NPC93287
Remote Similarity 0.6531 NPC471516
Remote Similarity 0.6529 NPC261947
Remote Similarity 0.6528 NPC478140
Remote Similarity 0.6525 NPC255447
Remote Similarity 0.6525 NPC157311
Remote Similarity 0.6525 NPC258627
Remote Similarity 0.6522 NPC47667
Remote Similarity 0.6522 NPC95965
Remote Similarity 0.6519 NPC478016
Remote Similarity 0.6519 NPC478015
Remote Similarity 0.6519 NPC478014
Remote Similarity 0.6508 NPC105899
Remote Similarity 0.6503 NPC474473
Remote Similarity 0.65 NPC34243
Remote Similarity 0.6493 NPC470546
Remote Similarity 0.6491 NPC288903
Remote Similarity 0.648 NPC471317
Remote Similarity 0.6479 NPC44805
Remote Similarity 0.6479 NPC8761
Remote Similarity 0.6475 NPC477937
Remote Similarity 0.6475 NPC311242
Remote Similarity 0.6475 NPC226041
Remote Similarity 0.6475 NPC477767
Remote Similarity 0.6471 NPC187725
Remote Similarity 0.6471 NPC141607
Remote Similarity 0.6466 NPC212891
Remote Similarity 0.6466 NPC470544
Remote Similarity 0.6463 NPC161069
Remote Similarity 0.6462 NPC186128
Remote Similarity 0.6462 NPC329011
Remote Similarity 0.6458 NPC9687
Remote Similarity 0.6458 NPC49577
Remote Similarity 0.6458 NPC293377
Remote Similarity 0.6458 NPC474811
Remote Similarity 0.6458 NPC260045
Remote Similarity 0.6458 NPC118099
Remote Similarity 0.6458 NPC476102
Remote Similarity 0.6458 NPC76785
Remote Similarity 0.6458 NPC474787
Remote Similarity 0.6458 NPC474855
Remote Similarity 0.6458 NPC475318
Remote Similarity 0.6458 NPC475598
Remote Similarity 0.6458 NPC273907
Remote Similarity 0.6458 NPC151706
Remote Similarity 0.6458 NPC90194
Remote Similarity 0.6458 NPC79465
Remote Similarity 0.6457 NPC327481
Remote Similarity 0.6423 NPC109151
Remote Similarity 0.6423 NPC120393
Remote Similarity 0.6423 NPC271475
Remote Similarity 0.6418 NPC45794
Remote Similarity 0.6417 NPC323164
Remote Similarity 0.6408 NPC89769
Remote Similarity 0.6408 NPC126859
Remote Similarity 0.6408 NPC259665
Remote Similarity 0.6406 NPC249811
Remote Similarity 0.6393 NPC469893
Remote Similarity 0.6379 NPC294134
Remote Similarity 0.6377 NPC35996
Remote Similarity 0.6371 NPC476042
Remote Similarity 0.637 NPC310467
Remote Similarity 0.6357 NPC119326
Remote Similarity 0.6357 NPC318327
Remote Similarity 0.6356 NPC325441
Remote Similarity 0.635 NPC71684
Remote Similarity 0.6341 NPC289201
Remote Similarity 0.6341 NPC469890
Remote Similarity 0.6341 NPC469891
Remote Similarity 0.6341 NPC469892
Remote Similarity 0.6341 NPC270654
Remote Similarity 0.6341 NPC33168
Remote Similarity 0.6338 NPC325651
Remote Similarity 0.6338 NPC124802
Remote Similarity 0.6336 NPC66208
Remote Similarity 0.6336 NPC474689
Remote Similarity 0.6336 NPC471189
Remote Similarity 0.6336 NPC471188
Remote Similarity 0.6333 NPC110704
Remote Similarity 0.6333 NPC317645
Remote Similarity 0.6328 NPC85560
Remote Similarity 0.6328 NPC244933
Remote Similarity 0.6324 NPC42657
Remote Similarity 0.6311 NPC256452
Remote Similarity 0.6311 NPC206764
Remote Similarity 0.6306 NPC153694
Remote Similarity 0.6306 NPC211525
Remote Similarity 0.6304 NPC269923
Remote Similarity 0.6304 NPC167323
Remote Similarity 0.6301 NPC127741
Remote Similarity 0.6299 NPC329282
Remote Similarity 0.6296 NPC169328
Remote Similarity 0.6296 NPC228318
Remote Similarity 0.6291 NPC138775
Remote Similarity 0.629 NPC229242
Remote Similarity 0.6289 NPC476750
Remote Similarity 0.6286 NPC79698
Remote Similarity 0.6284 NPC150712
Remote Similarity 0.6279 NPC156648
Remote Similarity 0.6279 NPC21929
Remote Similarity 0.6277 NPC190663
Remote Similarity 0.6277 NPC234337
Remote Similarity 0.6277 NPC243059
Remote Similarity 0.6277 NPC133389
Remote Similarity 0.6277 NPC183339
Remote Similarity 0.6277 NPC280827
Remote Similarity 0.6277 NPC80150
Remote Similarity 0.6273 NPC278887
Remote Similarity 0.627 NPC304873
Remote Similarity 0.6269 NPC197470
Remote Similarity 0.6269 NPC188010
Remote Similarity 0.6268 NPC469666
Remote Similarity 0.6268 NPC103605
Remote Similarity 0.6268 NPC81092
Remote Similarity 0.6268 NPC40488

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  424.22
ALogP  -0.1299
MLogP  4.1
XLogP  9.404
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  64.33
RO5 Violation  1