NPASS drugs

Drug Information

Drug ID:	NPD1157
Drug Name:	Hexachlorophene
Molecular Formula:	C13H6Cl6O2
Canonical SMILES:	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl
Standard InCHI:	InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
Standard InCHIKey:	ACGUYXCXAPNIKK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1157

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	408
0.1-0.2	2121
0.2-0.3	9888
0.3-0.4	5698
0.4-0.5	9306
0.5-0.6	3168
0.6-0.7	283
0.7-0.8	16
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8175	NPC42644
Intermediate Similarity	0.8049	NPC244403
Intermediate Similarity	0.7886	NPC91452
Intermediate Similarity	0.7669	NPC26576
Intermediate Similarity	0.7623	NPC146096
Intermediate Similarity	0.7556	NPC246991
Intermediate Similarity	0.7518	NPC139335
Intermediate Similarity	0.7463	NPC8058
Intermediate Similarity	0.7426	NPC185313
Intermediate Similarity	0.7343	NPC131379
Intermediate Similarity	0.7304	NPC63479
Intermediate Similarity	0.7222	NPC43411
Intermediate Similarity	0.7185	NPC33402
Intermediate Similarity	0.7171	NPC56379
Intermediate Similarity	0.7068	NPC67791
Intermediate Similarity	0.7045	NPC15350
Intermediate Similarity	0.7034	NPC174048
Intermediate Similarity	0.7034	NPC322888
Remote Similarity	0.6831	NPC193334
Remote Similarity	0.6797	NPC187958
Remote Similarity	0.6783	NPC76453
Remote Similarity	0.6777	NPC128062
Remote Similarity	0.6713	NPC320819
Remote Similarity	0.6694	NPC271440
Remote Similarity	0.6614	NPC102216
Remote Similarity	0.6614	NPC119860
Remote Similarity	0.6612	NPC45040
Remote Similarity	0.6589	NPC175931
Remote Similarity	0.6562	NPC99557
Remote Similarity	0.6562	NPC219286
Remote Similarity	0.6562	NPC474839
Remote Similarity	0.6547	NPC122175
Remote Similarity	0.6528	NPC30390
Remote Similarity	0.6522	NPC205213
Remote Similarity	0.6512	NPC248904
Remote Similarity	0.6504	NPC151715
Remote Similarity	0.6471	NPC155393
Remote Similarity	0.6467	NPC252901
Remote Similarity	0.6457	NPC100340
Remote Similarity	0.6457	NPC143659
Remote Similarity	0.6457	NPC12221
Remote Similarity	0.6454	NPC235370
Remote Similarity	0.6452	NPC274678
Remote Similarity	0.6452	NPC26244
Remote Similarity	0.6443	NPC475423
Remote Similarity	0.6441	NPC38459
Remote Similarity	0.6441	NPC33756
Remote Similarity	0.6429	NPC151237
Remote Similarity	0.6417	NPC407
Remote Similarity	0.6417	NPC307235
Remote Similarity	0.6412	NPC63698
Remote Similarity	0.6412	NPC95344
Remote Similarity	0.6412	NPC174981
Remote Similarity	0.6412	NPC61885
Remote Similarity	0.6406	NPC168829
Remote Similarity	0.64	NPC473388
Remote Similarity	0.6371	NPC76938
Remote Similarity	0.6364	NPC19808
Remote Similarity	0.6364	NPC473372
Remote Similarity	0.6364	NPC33728
Remote Similarity	0.6357	NPC241891
Remote Similarity	0.6357	NPC288411
Remote Similarity	0.6357	NPC30506
Remote Similarity	0.6349	NPC156313
Remote Similarity	0.6341	NPC306074
Remote Similarity	0.6328	NPC51015
Remote Similarity	0.632	NPC32714
Remote Similarity	0.6319	NPC32715
Remote Similarity	0.6319	NPC98200
Remote Similarity	0.6316	NPC471487
Remote Similarity	0.6316	NPC475018
Remote Similarity	0.6311	NPC70436
Remote Similarity	0.6308	NPC138942
Remote Similarity	0.6308	NPC134829
Remote Similarity	0.6308	NPC246056
Remote Similarity	0.6308	NPC292452
Remote Similarity	0.6299	NPC80027
Remote Similarity	0.6299	NPC216468
Remote Similarity	0.6299	NPC51333
Remote Similarity	0.6299	NPC132078
Remote Similarity	0.6299	NPC92730
Remote Similarity	0.6299	NPC78119
Remote Similarity	0.6279	NPC233827
Remote Similarity	0.6279	NPC168393
Remote Similarity	0.627	NPC82664
Remote Similarity	0.627	NPC132271
Remote Similarity	0.627	NPC216520
Remote Similarity	0.627	NPC292730
Remote Similarity	0.6269	NPC165770
Remote Similarity	0.6269	NPC151537
Remote Similarity	0.6269	NPC225679
Remote Similarity	0.6269	NPC224527
Remote Similarity	0.6269	NPC476632
Remote Similarity	0.6269	NPC4493
Remote Similarity	0.626	NPC118286
Remote Similarity	0.626	NPC39664
Remote Similarity	0.626	NPC302681
Remote Similarity	0.626	NPC39097
Remote Similarity	0.626	NPC54765
Remote Similarity	0.626	NPC470700
Remote Similarity	0.626	NPC109691
Remote Similarity	0.625	NPC237517
Remote Similarity	0.625	NPC213730
Remote Similarity	0.625	NPC130103
Remote Similarity	0.625	NPC294741
Remote Similarity	0.625	NPC286904
Remote Similarity	0.625	NPC91204
Remote Similarity	0.625	NPC111723
Remote Similarity	0.6241	NPC14287
Remote Similarity	0.6241	NPC202647
Remote Similarity	0.624	NPC289769
Remote Similarity	0.624	NPC152415
Remote Similarity	0.6231	NPC227458
Remote Similarity	0.6231	NPC244513
Remote Similarity	0.6231	NPC218879
Remote Similarity	0.6231	NPC238696
Remote Similarity	0.6224	NPC174729
Remote Similarity	0.6222	NPC43525
Remote Similarity	0.6222	NPC166995
Remote Similarity	0.622	NPC225464
Remote Similarity	0.622	NPC291789
Remote Similarity	0.6212	NPC54844
Remote Similarity	0.621	NPC204210
Remote Similarity	0.6202	NPC7686
Remote Similarity	0.6202	NPC40258
Remote Similarity	0.6202	NPC91461
Remote Similarity	0.6197	NPC27198
Remote Similarity	0.6194	NPC200207
Remote Similarity	0.619	NPC8392
Remote Similarity	0.619	NPC313650
Remote Similarity	0.619	NPC144682
Remote Similarity	0.619	NPC48909
Remote Similarity	0.6183	NPC37802
Remote Similarity	0.6179	NPC242240
Remote Similarity	0.6179	NPC123273
Remote Similarity	0.6179	NPC318325
Remote Similarity	0.6179	NPC258219
Remote Similarity	0.6176	NPC261343
Remote Similarity	0.6176	NPC23804
Remote Similarity	0.6176	NPC471488
Remote Similarity	0.6176	NPC117846
Remote Similarity	0.6172	NPC128723
Remote Similarity	0.6169	NPC182475
Remote Similarity	0.6165	NPC262365
Remote Similarity	0.6154	NPC135784
Remote Similarity	0.6148	NPC23167
Remote Similarity	0.6142	NPC259512
Remote Similarity	0.6142	NPC312132
Remote Similarity	0.614	NPC470422
Remote Similarity	0.6139	NPC477569
Remote Similarity	0.6136	NPC99836
Remote Similarity	0.6136	NPC201662
Remote Similarity	0.6136	NPC271274
Remote Similarity	0.6136	NPC67250
Remote Similarity	0.6136	NPC469913
Remote Similarity	0.6136	NPC12640
Remote Similarity	0.6131	NPC12656
Remote Similarity	0.6131	NPC249270
Remote Similarity	0.6131	NPC473137
Remote Similarity	0.6131	NPC107240
Remote Similarity	0.6129	NPC300017
Remote Similarity	0.6129	NPC300478
Remote Similarity	0.6129	NPC47950
Remote Similarity	0.6129	NPC192
Remote Similarity	0.6124	NPC48730
Remote Similarity	0.6124	NPC161571
Remote Similarity	0.6124	NPC10588
Remote Similarity	0.6124	NPC248573
Remote Similarity	0.6124	NPC174911
Remote Similarity	0.6124	NPC129373
Remote Similarity	0.6124	NPC72729
Remote Similarity	0.6124	NPC248396
Remote Similarity	0.6124	NPC275053
Remote Similarity	0.6119	NPC265211
Remote Similarity	0.6119	NPC299568
Remote Similarity	0.6119	NPC306045
Remote Similarity	0.6119	NPC186385
Remote Similarity	0.6116	NPC175313
Remote Similarity	0.6111	NPC245187
Remote Similarity	0.6107	NPC120693
Remote Similarity	0.6107	NPC261573
Remote Similarity	0.6107	NPC8931
Remote Similarity	0.6107	NPC323810
Remote Similarity	0.6107	NPC471511
Remote Similarity	0.6098	NPC25493
Remote Similarity	0.6098	NPC113460
Remote Similarity	0.6098	NPC27974
Remote Similarity	0.6094	NPC79241
Remote Similarity	0.6094	NPC32674
Remote Similarity	0.6094	NPC152097
Remote Similarity	0.6094	NPC6597
Remote Similarity	0.6094	NPC77492
Remote Similarity	0.609	NPC158253
Remote Similarity	0.609	NPC204901
Remote Similarity	0.609	NPC232523
Remote Similarity	0.609	NPC320439
Remote Similarity	0.609	NPC141523
Remote Similarity	0.6087	NPC246760
Remote Similarity	0.6087	NPC232165
Remote Similarity	0.6087	NPC808

Drug Structure

NPD1157 OpenBabel08201723592D 23 24 0 0 0 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001050
DrugBank	DB00756
ChEMBL	CHEMBL496
IUPHAR/BPS
PharmaGKB	PA449871
KEGG Drug	D00859
PubChem CID	3598
ChEBI	5693
CAS Number	70-30-4

Drug Properties

Molecular Weight	403.85
ALogP	4.0014
MLogP	2.01
XLogP	3.768
HDA	0
HBD	2
Rotatable Bonds	10
TPSA	40.46
RO5 Violation	0