NPASS drugs

Drug Information

Drug ID:	NPD1162
Drug Name:	Niclosamide
Molecular Formula:	C13H8Cl2N2O4
Canonical SMILES:	Clc1ccc(c(c1)C(=Nc1ccc(cc1Cl)N(=O)=O)O)O
Standard InCHI:	InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
Standard InCHIKey:	RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1162

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	291
0.1-0.2	2875
0.2-0.3	10165
0.3-0.4	4050
0.4-0.5	12063
0.5-0.6	1381
0.6-0.7	63
0.7-0.8	2
0.8-0.85	0
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	0.7273	NPC471785
Intermediate Similarity	0.7207	NPC232872
Remote Similarity	0.6981	NPC126637
Remote Similarity	0.6839	NPC238430
Remote Similarity	0.6813	NPC159589
Remote Similarity	0.6703	NPC295287
Remote Similarity	0.6621	NPC44836
Remote Similarity	0.649	NPC222982
Remote Similarity	0.6463	NPC153690
Remote Similarity	0.6463	NPC166667
Remote Similarity	0.6453	NPC184161
Remote Similarity	0.6446	NPC314113
Remote Similarity	0.6395	NPC76327
Remote Similarity	0.6384	NPC475983
Remote Similarity	0.6344	NPC272375
Remote Similarity	0.634	NPC147957
Remote Similarity	0.6333	NPC208280
Remote Similarity	0.6331	NPC323798
Remote Similarity	0.6328	NPC306366
Remote Similarity	0.6323	NPC321869
Remote Similarity	0.6309	NPC255721
Remote Similarity	0.6305	NPC140888
Remote Similarity	0.6284	NPC37584
Remote Similarity	0.6282	NPC317564
Remote Similarity	0.6273	NPC477839
Remote Similarity	0.6267	NPC9336
Remote Similarity	0.6258	NPC313466
Remote Similarity	0.6242	NPC317872
Remote Similarity	0.6225	NPC227553
Remote Similarity	0.6194	NPC311737
Remote Similarity	0.6194	NPC38458
Remote Similarity	0.619	NPC106688
Remote Similarity	0.6181	NPC315921
Remote Similarity	0.618	NPC291359
Remote Similarity	0.6159	NPC329358
Remote Similarity	0.6145	NPC235628
Remote Similarity	0.6144	NPC322735
Remote Similarity	0.614	NPC477890
Remote Similarity	0.6133	NPC96224
Remote Similarity	0.6133	NPC24101
Remote Similarity	0.6133	NPC204179
Remote Similarity	0.6129	NPC82963
Remote Similarity	0.6114	NPC264400
Remote Similarity	0.6111	NPC289776
Remote Similarity	0.6111	NPC133470
Remote Similarity	0.6111	NPC191863
Remote Similarity	0.6104	NPC329190
Remote Similarity	0.6087	NPC33402
Remote Similarity	0.6084	NPC184437
Remote Similarity	0.608	NPC219383
Remote Similarity	0.6074	NPC197680
Remote Similarity	0.6074	NPC259098
Remote Similarity	0.6067	NPC477889
Remote Similarity	0.6066	NPC44161
Remote Similarity	0.6043	NPC9475
Remote Similarity	0.6038	NPC284078
Remote Similarity	0.6033	NPC288430
Remote Similarity	0.6027	NPC316435
Remote Similarity	0.6021	NPC474498
Remote Similarity	0.6012	NPC473874
Remote Similarity	0.6011	NPC19555
Remote Similarity	0.6009	NPC166655
Remote Similarity	0.6	NPC42644
Remote Similarity	0.6	NPC103250
Remote Similarity	0.6	NPC118202
Remote Similarity	0.5988	NPC60553
Remote Similarity	0.5978	NPC10875
Remote Similarity	0.5978	NPC10730
Remote Similarity	0.5962	NPC317254
Remote Similarity	0.5949	NPC5932
Remote Similarity	0.5946	NPC257354
Remote Similarity	0.593	NPC470090
Remote Similarity	0.5914	NPC83241
Remote Similarity	0.5912	NPC268572
Remote Similarity	0.5912	NPC43275
Remote Similarity	0.5906	NPC178902
Remote Similarity	0.5904	NPC185313
Remote Similarity	0.5904	NPC168153
Remote Similarity	0.5904	NPC474091
Remote Similarity	0.5894	NPC231705
Remote Similarity	0.589	NPC325013
Remote Similarity	0.5882	NPC316574
Remote Similarity	0.5882	NPC225381
Remote Similarity	0.5882	NPC258056
Remote Similarity	0.5879	NPC26576
Remote Similarity	0.5878	NPC70201
Remote Similarity	0.5875	NPC41801
Remote Similarity	0.5875	NPC252817
Remote Similarity	0.5872	NPC477837
Remote Similarity	0.5872	NPC477838
Remote Similarity	0.587	NPC471178
Remote Similarity	0.5868	NPC475735
Remote Similarity	0.586	NPC244403
Remote Similarity	0.586	NPC37302
Remote Similarity	0.5855	NPC142297
Remote Similarity	0.5854	NPC314278
Remote Similarity	0.5852	NPC315829
Remote Similarity	0.5851	NPC95412
Remote Similarity	0.5849	NPC122009
Remote Similarity	0.5847	NPC124542
Remote Similarity	0.5847	NPC471177
Remote Similarity	0.5847	NPC199737
Remote Similarity	0.5847	NPC72291
Remote Similarity	0.5847	NPC59779
Remote Similarity	0.5844	NPC474149
Remote Similarity	0.5843	NPC322283
Remote Similarity	0.5833	NPC193334
Remote Similarity	0.5833	NPC264782
Remote Similarity	0.5817	NPC146096
Remote Similarity	0.5814	NPC47986
Remote Similarity	0.5813	NPC283760
Remote Similarity	0.5806	NPC163674
Remote Similarity	0.58	NPC178681
Remote Similarity	0.58	NPC311660
Remote Similarity	0.5798	NPC474409
Remote Similarity	0.5796	NPC205652
Remote Similarity	0.5793	NPC476483
Remote Similarity	0.5789	NPC159722
Remote Similarity	0.5786	NPC283468
Remote Similarity	0.5782	NPC33168
Remote Similarity	0.5779	NPC316052
Remote Similarity	0.5776	NPC67791
Remote Similarity	0.5774	NPC476687
Remote Similarity	0.5774	NPC48909
Remote Similarity	0.5774	NPC476689
Remote Similarity	0.5774	NPC476685
Remote Similarity	0.5767	NPC471315
Remote Similarity	0.5767	NPC471314
Remote Similarity	0.5767	NPC227778
Remote Similarity	0.5763	NPC161292
Remote Similarity	0.5762	NPC256838
Remote Similarity	0.5761	NPC177404
Remote Similarity	0.5759	NPC472331
Remote Similarity	0.5759	NPC274002
Remote Similarity	0.5759	NPC126515
Remote Similarity	0.5753	NPC128062
Remote Similarity	0.5751	NPC192939
Remote Similarity	0.5751	NPC215747
Remote Similarity	0.5749	NPC325651
Remote Similarity	0.5747	NPC301702
Remote Similarity	0.5743	NPC107619
Remote Similarity	0.5741	NPC473050
Remote Similarity	0.5741	NPC473051
Remote Similarity	0.5741	NPC324702
Remote Similarity	0.5732	NPC91452
Remote Similarity	0.5724	NPC211551
Remote Similarity	0.5724	NPC292452
Remote Similarity	0.5723	NPC181526
Remote Similarity	0.5714	NPC180253
Remote Similarity	0.5714	NPC219170
Remote Similarity	0.5714	NPC246991
Remote Similarity	0.5707	NPC231862
Remote Similarity	0.5705	NPC280382
Remote Similarity	0.5699	NPC260118
Remote Similarity	0.5696	NPC470550
Remote Similarity	0.5695	NPC168393
Remote Similarity	0.5692	NPC28425
Remote Similarity	0.5691	NPC151030
Remote Similarity	0.5691	NPC269383
Remote Similarity	0.5691	NPC477888
Remote Similarity	0.5691	NPC471778
Remote Similarity	0.569	NPC280853
Remote Similarity	0.5689	NPC101372
Remote Similarity	0.5687	NPC323948
Remote Similarity	0.5685	NPC271440
Remote Similarity	0.568	NPC326966
Remote Similarity	0.5679	NPC112823
Remote Similarity	0.5676	NPC57105
Remote Similarity	0.5674	NPC254798
Remote Similarity	0.567	NPC311936
Remote Similarity	0.5667	NPC40209
Remote Similarity	0.5667	NPC29601
Remote Similarity	0.5663	NPC29477
Remote Similarity	0.5661	NPC112336
Remote Similarity	0.5661	NPC310894
Remote Similarity	0.5661	NPC474814
Remote Similarity	0.5658	NPC119860
Remote Similarity	0.5658	NPC102216
Remote Similarity	0.5657	NPC245657
Remote Similarity	0.5657	NPC285016
Remote Similarity	0.5655	NPC47950
Remote Similarity	0.5655	NPC226662
Remote Similarity	0.5654	NPC288943
Remote Similarity	0.5648	NPC265383
Remote Similarity	0.5647	NPC244866
Remote Similarity	0.5647	NPC471953
Remote Similarity	0.5645	NPC473057
Remote Similarity	0.5644	NPC83279
Remote Similarity	0.5644	NPC86966
Remote Similarity	0.5641	NPC315934
Remote Similarity	0.5641	NPC119579
Remote Similarity	0.5641	NPC62069
Remote Similarity	0.5641	NPC477392
Remote Similarity	0.5635	NPC153769
Remote Similarity	0.5633	NPC309808
Remote Similarity	0.5632	NPC204156
Remote Similarity	0.5632	NPC49315
Remote Similarity	0.5632	NPC471596
Remote Similarity	0.5629	NPC8058
Remote Similarity	0.5625	NPC258992

Drug Structure

NPD1162 OpenBabel08201723592D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -4.3301 -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 -2.0000 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 -2.5981 -0.5000 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 0.0000 0.0000 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 -1.7321 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 -0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 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 -1.7321 1.0000 0.0000 O 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 2.5981 2.5000 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 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 3 0 0 0 13 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000952
DrugBank	DB06803
ChEMBL	CHEMBL1448
IUPHAR/BPS	8494
PharmaGKB	PA165958408
KEGG Drug	D00436
PubChem CID	4477
ChEBI	7553
CAS Number	50-65-7

Drug Properties

Molecular Weight	325.99
ALogP	1.6068
MLogP	2.01
XLogP	4.287
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	95.96
RO5 Violation	0