NPASS drugs

Drug Information

Drug ID:	NPD927
Drug Name:	Nifuroxazide
Molecular Formula:	C12H9N3O5
Canonical SMILES:	Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)N(=O)=O
Standard InCHI:	InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+
Standard InCHIKey:	YCWSUKQGVSGXJO-NTUHNPAUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD927

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	271
0.1-0.2	2478
0.2-0.3	8759
0.3-0.4	3130
0.4-0.5	9464
0.5-0.6	6713
0.6-0.7	75
0.7-0.8	0
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
Remote Similarity	0.6771	NPC315631
Remote Similarity	0.6601	NPC108847
Remote Similarity	0.6524	NPC160179
Remote Similarity	0.6514	NPC169766
Remote Similarity	0.6513	NPC9475
Remote Similarity	0.651	NPC473196
Remote Similarity	0.6497	NPC288305
Remote Similarity	0.6484	NPC17760
Remote Similarity	0.6467	NPC161544
Remote Similarity	0.6432	NPC264400
Remote Similarity	0.6425	NPC160747
Remote Similarity	0.6414	NPC28368
Remote Similarity	0.6402	NPC473194
Remote Similarity	0.64	NPC477645
Remote Similarity	0.6378	NPC8467
Remote Similarity	0.6369	NPC471316
Remote Similarity	0.63	NPC469831
Remote Similarity	0.629	NPC153644
Remote Similarity	0.6283	NPC473193
Remote Similarity	0.628	NPC470023
Remote Similarity	0.627	NPC290404
Remote Similarity	0.6269	NPC469829
Remote Similarity	0.6256	NPC469830
Remote Similarity	0.625	NPC475983
Remote Similarity	0.625	NPC470021
Remote Similarity	0.6243	NPC314252
Remote Similarity	0.6238	NPC235194
Remote Similarity	0.6237	NPC471652
Remote Similarity	0.6236	NPC132308
Remote Similarity	0.6233	NPC171882
Remote Similarity	0.6233	NPC121510
Remote Similarity	0.6226	NPC41216
Remote Similarity	0.6209	NPC33011
Remote Similarity	0.6202	NPC308895
Remote Similarity	0.6198	NPC231862
Remote Similarity	0.6188	NPC238412
Remote Similarity	0.6188	NPC163029
Remote Similarity	0.6186	NPC46679
Remote Similarity	0.6166	NPC57105
Remote Similarity	0.6162	NPC80928
Remote Similarity	0.6157	NPC85661
Remote Similarity	0.6145	NPC266425
Remote Similarity	0.6129	NPC259678
Remote Similarity	0.6121	NPC163829
Remote Similarity	0.612	NPC62735
Remote Similarity	0.6117	NPC45389
Remote Similarity	0.6111	NPC73280
Remote Similarity	0.6099	NPC181527
Remote Similarity	0.6099	NPC249899
Remote Similarity	0.6089	NPC270301
Remote Similarity	0.6083	NPC471561
Remote Similarity	0.6077	NPC196708
Remote Similarity	0.6073	NPC91234
Remote Similarity	0.6071	NPC314861
Remote Similarity	0.6067	NPC939
Remote Similarity	0.6062	NPC97746
Remote Similarity	0.6061	NPC471648
Remote Similarity	0.6056	NPC91615
Remote Similarity	0.6044	NPC106606
Remote Similarity	0.6044	NPC204592
Remote Similarity	0.6044	NPC159722
Remote Similarity	0.6043	NPC53192
Remote Similarity	0.6037	NPC90185
Remote Similarity	0.6034	NPC69403
Remote Similarity	0.6034	NPC291189
Remote Similarity	0.6033	NPC254841
Remote Similarity	0.6023	NPC314278
Remote Similarity	0.6022	NPC323798
Remote Similarity	0.602	NPC299582
Remote Similarity	0.6019	NPC158551
Remote Similarity	0.6011	NPC302181
Remote Similarity	0.6011	NPC469828
Remote Similarity	0.6009	NPC477587
Remote Similarity	0.6009	NPC477589
Remote Similarity	0.6	NPC470860
Remote Similarity	0.5991	NPC471531
Remote Similarity	0.5991	NPC470001
Remote Similarity	0.5991	NPC470002
Remote Similarity	0.5991	NPC240684
Remote Similarity	0.5991	NPC16249
Remote Similarity	0.599	NPC127362
Remote Similarity	0.599	NPC58661
Remote Similarity	0.5989	NPC122542
Remote Similarity	0.5989	NPC475236
Remote Similarity	0.5979	NPC155144
Remote Similarity	0.5979	NPC230943
Remote Similarity	0.5978	NPC241086
Remote Similarity	0.5978	NPC282087
Remote Similarity	0.5978	NPC318984
Remote Similarity	0.5978	NPC328137
Remote Similarity	0.5978	NPC318028
Remote Similarity	0.5978	NPC259800
Remote Similarity	0.5978	NPC317741
Remote Similarity	0.5977	NPC268348
Remote Similarity	0.5976	NPC252004
Remote Similarity	0.5972	NPC38961
Remote Similarity	0.5969	NPC135006
Remote Similarity	0.5969	NPC478189
Remote Similarity	0.5968	NPC908
Remote Similarity	0.5968	NPC138438
Remote Similarity	0.5966	NPC221798
Remote Similarity	0.5962	NPC473008
Remote Similarity	0.5962	NPC283207
Remote Similarity	0.5959	NPC470708
Remote Similarity	0.5959	NPC471649
Remote Similarity	0.5957	NPC477585
Remote Similarity	0.5957	NPC146370
Remote Similarity	0.5957	NPC477588
Remote Similarity	0.5957	NPC477586
Remote Similarity	0.5957	NPC477590
Remote Similarity	0.5956	NPC316574
Remote Similarity	0.5956	NPC172262
Remote Similarity	0.5955	NPC471532
Remote Similarity	0.5955	NPC22783
Remote Similarity	0.5947	NPC210826
Remote Similarity	0.5947	NPC144691
Remote Similarity	0.5946	NPC290227
Remote Similarity	0.5941	NPC474902
Remote Similarity	0.5936	NPC28337
Remote Similarity	0.5928	NPC183648
Remote Similarity	0.5926	NPC225884
Remote Similarity	0.5924	NPC239495
Remote Similarity	0.5924	NPC9985
Remote Similarity	0.5922	NPC50583
Remote Similarity	0.5922	NPC2596
Remote Similarity	0.5917	NPC198160
Remote Similarity	0.5917	NPC193238
Remote Similarity	0.5916	NPC130581
Remote Similarity	0.5916	NPC469539
Remote Similarity	0.5916	NPC469540
Remote Similarity	0.5916	NPC12148
Remote Similarity	0.5912	NPC470392
Remote Similarity	0.5909	NPC141252
Remote Similarity	0.5909	NPC269367
Remote Similarity	0.5909	NPC11799
Remote Similarity	0.5907	NPC214368
Remote Similarity	0.5905	NPC102593
Remote Similarity	0.5905	NPC196718
Remote Similarity	0.5904	NPC309982
Remote Similarity	0.5902	NPC274121
Remote Similarity	0.5902	NPC78540
Remote Similarity	0.5902	NPC213216
Remote Similarity	0.5902	NPC50898
Remote Similarity	0.5902	NPC57601
Remote Similarity	0.5899	NPC218323
Remote Similarity	0.5899	NPC14339
Remote Similarity	0.5897	NPC103250
Remote Similarity	0.5896	NPC61779
Remote Similarity	0.5893	NPC313327
Remote Similarity	0.5893	NPC23332
Remote Similarity	0.5892	NPC326860
Remote Similarity	0.5892	NPC471653
Remote Similarity	0.5892	NPC197239
Remote Similarity	0.5885	NPC135325
Remote Similarity	0.5885	NPC174629
Remote Similarity	0.5882	NPC61731
Remote Similarity	0.5882	NPC98416
Remote Similarity	0.5882	NPC186569
Remote Similarity	0.588	NPC172222
Remote Similarity	0.588	NPC288759
Remote Similarity	0.5877	NPC205372
Remote Similarity	0.5876	NPC193805
Remote Similarity	0.5875	NPC161801
Remote Similarity	0.5873	NPC471520
Remote Similarity	0.5872	NPC472286
Remote Similarity	0.5872	NPC472287
Remote Similarity	0.5872	NPC477161
Remote Similarity	0.587	NPC174754
Remote Similarity	0.5864	NPC300267
Remote Similarity	0.5864	NPC470019
Remote Similarity	0.5864	NPC51641
Remote Similarity	0.5864	NPC241392
Remote Similarity	0.5862	NPC246214
Remote Similarity	0.586	NPC188879
Remote Similarity	0.586	NPC275055
Remote Similarity	0.586	NPC299379
Remote Similarity	0.586	NPC266597
Remote Similarity	0.586	NPC290291
Remote Similarity	0.586	NPC250266
Remote Similarity	0.5858	NPC78609
Remote Similarity	0.5856	NPC116178
Remote Similarity	0.5856	NPC247779
Remote Similarity	0.5856	NPC298268
Remote Similarity	0.5856	NPC66905
Remote Similarity	0.5855	NPC39929
Remote Similarity	0.5855	NPC226644
Remote Similarity	0.5855	NPC221868
Remote Similarity	0.5855	NPC37208
Remote Similarity	0.5855	NPC296030
Remote Similarity	0.5855	NPC37226
Remote Similarity	0.5854	NPC327005
Remote Similarity	0.5849	NPC243626
Remote Similarity	0.5849	NPC230313
Remote Similarity	0.5845	NPC313886
Remote Similarity	0.5845	NPC295158
Remote Similarity	0.5845	NPC321428
Remote Similarity	0.5845	NPC241025
Remote Similarity	0.5843	NPC470858
Remote Similarity	0.5842	NPC315829
Remote Similarity	0.5841	NPC298436

Drug Structure

NPD927 OpenBabel08201723412D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -3.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -3.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	275.05
ALogP	-0.6233
MLogP	1.9
XLogP	2.83
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	117.97
RO5 Violation	0