Drug Information

Drug ID:  NPD5371
Drug Name:  Benzalkonium Chloride
Molecular Formula:  C22H40N.ClH
Canonical SMILES:  CCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
Standard InCHI:  InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1
Standard InCHIKey:  XIWFQDBQMCDYJT-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5371

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 0.9459 NPC271642
High Similarity 0.9324 NPC98976
High Similarity 0.8875 NPC104070
High Similarity 0.8718 NPC12857
High Similarity 0.8625 NPC231986
High Similarity 0.8537 NPC169016
Intermediate Similarity 0.8488 NPC470926
Intermediate Similarity 0.8228 NPC139658
Intermediate Similarity 0.8125 NPC98269
Intermediate Similarity 0.8125 NPC325662
Intermediate Similarity 0.8118 NPC258046
Intermediate Similarity 0.8052 NPC219246
Intermediate Similarity 0.7975 NPC299134
Intermediate Similarity 0.7912 NPC471319
Intermediate Similarity 0.7912 NPC471320
Intermediate Similarity 0.7848 NPC244738
Intermediate Similarity 0.7821 NPC229235
Intermediate Similarity 0.7816 NPC473031
Intermediate Similarity 0.7802 NPC329430
Intermediate Similarity 0.7765 NPC474088
Intermediate Similarity 0.7753 NPC78041
Intermediate Similarity 0.7753 NPC141139
Intermediate Similarity 0.7753 NPC121872
Intermediate Similarity 0.7753 NPC74936
Intermediate Similarity 0.7753 NPC159178
Intermediate Similarity 0.7753 NPC471307
Intermediate Similarity 0.7753 NPC209764
Intermediate Similarity 0.775 NPC122327
Intermediate Similarity 0.775 NPC112609
Intermediate Similarity 0.775 NPC113000
Intermediate Similarity 0.7692 NPC322040
Intermediate Similarity 0.7684 NPC239854
Intermediate Similarity 0.7654 NPC276699
Intermediate Similarity 0.764 NPC470877
Intermediate Similarity 0.7629 NPC474695
Intermediate Similarity 0.7582 NPC473661
Intermediate Similarity 0.7558 NPC119677
Intermediate Similarity 0.75 NPC469330
Intermediate Similarity 0.75 NPC471309
Intermediate Similarity 0.75 NPC291610
Intermediate Similarity 0.747 NPC290638
Intermediate Similarity 0.7467 NPC210849
Intermediate Similarity 0.7416 NPC17497
Intermediate Similarity 0.7416 NPC305602
Intermediate Similarity 0.7297 NPC65873
Intermediate Similarity 0.7297 NPC300345
Intermediate Similarity 0.7297 NPC212114
Intermediate Similarity 0.7297 NPC120441
Intermediate Similarity 0.7273 NPC133162
Intermediate Similarity 0.7234 NPC108339
Intermediate Similarity 0.7162 NPC269586
Intermediate Similarity 0.7162 NPC198841
Intermediate Similarity 0.7143 NPC12429
Intermediate Similarity 0.7143 NPC22786
Intermediate Similarity 0.7111 NPC203076
Intermediate Similarity 0.7051 NPC50266
Intermediate Similarity 0.7045 NPC14326
Intermediate Similarity 0.7041 NPC474582
Intermediate Similarity 0.7027 NPC149436
Intermediate Similarity 0.7027 NPC277704
Intermediate Similarity 0.7013 NPC248705
Intermediate Similarity 0.7013 NPC150196
Intermediate Similarity 0.7013 NPC310758
Intermediate Similarity 0.7013 NPC238023
Intermediate Similarity 0.7013 NPC135924
Intermediate Similarity 0.7013 NPC54368
Intermediate Similarity 0.7011 NPC475289
Intermediate Similarity 0.7011 NPC475573
Remote Similarity 0.6974 NPC8235
Remote Similarity 0.6962 NPC198023
Remote Similarity 0.6962 NPC32312
Remote Similarity 0.6962 NPC155172
Remote Similarity 0.6947 NPC474974
Remote Similarity 0.6931 NPC476198
Remote Similarity 0.6923 NPC29680
Remote Similarity 0.69 NPC471317
Remote Similarity 0.69 NPC471310
Remote Similarity 0.69 NPC202613
Remote Similarity 0.6883 NPC147062
Remote Similarity 0.6883 NPC169110
Remote Similarity 0.6875 NPC58674
Remote Similarity 0.6875 NPC178527
Remote Similarity 0.6875 NPC256452
Remote Similarity 0.6848 NPC60408
Remote Similarity 0.6848 NPC471638
Remote Similarity 0.6837 NPC322598
Remote Similarity 0.6835 NPC88566
Remote Similarity 0.6835 NPC45756
Remote Similarity 0.6832 NPC469974
Remote Similarity 0.6829 NPC200936
Remote Similarity 0.6813 NPC3210
Remote Similarity 0.6804 NPC25565
Remote Similarity 0.6795 NPC246588
Remote Similarity 0.6789 NPC313449
Remote Similarity 0.6774 NPC30445
Remote Similarity 0.6771 NPC7067
Remote Similarity 0.6771 NPC71140
Remote Similarity 0.6765 NPC473418
Remote Similarity 0.6753 NPC64270
Remote Similarity 0.6753 NPC114327
Remote Similarity 0.6753 NPC36357
Remote Similarity 0.6737 NPC245259
Remote Similarity 0.6735 NPC475439
Remote Similarity 0.6735 NPC473501
Remote Similarity 0.6735 NPC472258
Remote Similarity 0.6709 NPC66517
Remote Similarity 0.6709 NPC71009
Remote Similarity 0.67 NPC228400
Remote Similarity 0.67 NPC214200
Remote Similarity 0.6667 NPC53492
Remote Similarity 0.6635 NPC55529
Remote Similarity 0.6632 NPC78154
Remote Similarity 0.6625 NPC113670
Remote Similarity 0.6625 NPC21211
Remote Similarity 0.6602 NPC167336
Remote Similarity 0.6596 NPC111233
Remote Similarity 0.6588 NPC54269
Remote Similarity 0.6585 NPC267443
Remote Similarity 0.6585 NPC6107
Remote Similarity 0.6574 NPC187036
Remote Similarity 0.6571 NPC164802
Remote Similarity 0.6552 NPC110264
Remote Similarity 0.6543 NPC291066
Remote Similarity 0.6538 NPC45033
Remote Similarity 0.6535 NPC155847
Remote Similarity 0.6535 NPC289381
Remote Similarity 0.6531 NPC161972
Remote Similarity 0.6531 NPC303045
Remote Similarity 0.6526 NPC176858
Remote Similarity 0.65 NPC200745
Remote Similarity 0.6489 NPC262295
Remote Similarity 0.6486 NPC192209
Remote Similarity 0.6471 NPC125144
Remote Similarity 0.6471 NPC121708
Remote Similarity 0.6471 NPC329375
Remote Similarity 0.6463 NPC113837
Remote Similarity 0.6463 NPC289915
Remote Similarity 0.646 NPC258531
Remote Similarity 0.646 NPC161956
Remote Similarity 0.646 NPC112373
Remote Similarity 0.6458 NPC316108
Remote Similarity 0.6458 NPC191444
Remote Similarity 0.6458 NPC172128
Remote Similarity 0.6455 NPC288232
Remote Similarity 0.6442 NPC143516
Remote Similarity 0.6429 NPC228515
Remote Similarity 0.6429 NPC139416
Remote Similarity 0.6429 NPC264580
Remote Similarity 0.6429 NPC246822
Remote Similarity 0.6429 NPC213570
Remote Similarity 0.6422 NPC296163
Remote Similarity 0.6422 NPC35850
Remote Similarity 0.6422 NPC276949
Remote Similarity 0.6415 NPC77294
Remote Similarity 0.6413 NPC134825
Remote Similarity 0.64 NPC311242
Remote Similarity 0.6396 NPC313673
Remote Similarity 0.6392 NPC226438
Remote Similarity 0.6386 NPC52330
Remote Similarity 0.6381 NPC130898
Remote Similarity 0.6381 NPC471447
Remote Similarity 0.6381 NPC474804
Remote Similarity 0.6381 NPC474973
Remote Similarity 0.6375 NPC45255
Remote Similarity 0.6373 NPC469457
Remote Similarity 0.6372 NPC177684
Remote Similarity 0.6372 NPC291962
Remote Similarity 0.6364 NPC33742
Remote Similarity 0.6364 NPC246904
Remote Similarity 0.6355 NPC65855
Remote Similarity 0.6355 NPC292758
Remote Similarity 0.6354 NPC173991
Remote Similarity 0.6346 NPC88267
Remote Similarity 0.6346 NPC113326
Remote Similarity 0.6346 NPC224610
Remote Similarity 0.6346 NPC194390
Remote Similarity 0.6346 NPC275467
Remote Similarity 0.6339 NPC476566
Remote Similarity 0.6327 NPC108800
Remote Similarity 0.6325 NPC79698
Remote Similarity 0.6321 NPC79618
Remote Similarity 0.6321 NPC434
Remote Similarity 0.6316 NPC316582
Remote Similarity 0.6311 NPC327226
Remote Similarity 0.631 NPC22760
Remote Similarity 0.631 NPC311343
Remote Similarity 0.6306 NPC101139
Remote Similarity 0.6292 NPC249018
Remote Similarity 0.6292 NPC3190
Remote Similarity 0.6283 NPC240136
Remote Similarity 0.6283 NPC297486
Remote Similarity 0.6283 NPC471402
Remote Similarity 0.6283 NPC320656
Remote Similarity 0.6279 NPC193578
Remote Similarity 0.6279 NPC280135
Remote Similarity 0.6279 NPC135433
Remote Similarity 0.6279 NPC226999
Remote Similarity 0.6279 NPC87099
Remote Similarity 0.6279 NPC39799
Remote Similarity 0.6279 NPC1008

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  318.32
ALogP  -4.3328
MLogP  3.77
XLogP  9.251
HDA  0
HBD  0
Rotatable Bonds  17
TPSA  0
RO5 Violation  2