NPASS drugs

Drug Information

Drug ID:	NPD5372
Drug Name:	Benzalkonium
Molecular Formula:	C22H40N
Canonical SMILES:	CCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
Standard InCHI:	InChI=1S/C22H40N/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/q+1
Standard InCHIKey:	VVZBFOKBSDGVGZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5372

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.

Range	Similarity Score Range
0-0.1	232
0.1-0.2	2297
0.2-0.3	9252
0.3-0.4	13190
0.4-0.5	4519
0.5-0.6	1107
0.6-0.7	225
0.7-0.8	56
0.8-0.85	6
0.85-0.9	4
0.9-0.95	2
0.95-1	0

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

NPD5372 OpenBabel08211706322D 23 23 0 0 0 0 0 0 0 0999 V2000 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 1 23 1 M END $$$$

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