NPASS drugs

Drug Information

Drug ID:	NPD1173
Drug Name:	Niflumic Acid
Molecular Formula:	C13H9F3N2O2
Canonical SMILES:	OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
Standard InCHIKey:	JZFPYUNJRRFVQU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1173

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	293
0.1-0.2	3636
0.2-0.3	9740
0.3-0.4	12399
0.4-0.5	2273
0.5-0.6	1749
0.6-0.7	760
0.7-0.8	40
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	0.7953	NPC167400
Intermediate Similarity	0.7766	NPC285923
Intermediate Similarity	0.773	NPC476419
Intermediate Similarity	0.764	NPC263455
Intermediate Similarity	0.7586	NPC159630
Intermediate Similarity	0.7586	NPC230085
Intermediate Similarity	0.7584	NPC312860
Intermediate Similarity	0.7568	NPC273532
Intermediate Similarity	0.7514	NPC113812
Intermediate Similarity	0.7486	NPC107287
Intermediate Similarity	0.7477	NPC116622
Intermediate Similarity	0.7461	NPC278434
Intermediate Similarity	0.7458	NPC112741
Intermediate Similarity	0.7404	NPC177996
Intermediate Similarity	0.7404	NPC147983
Intermediate Similarity	0.7396	NPC207851
Intermediate Similarity	0.7368	NPC164340
Intermediate Similarity	0.7341	NPC114310
Intermediate Similarity	0.7323	NPC202812
Intermediate Similarity	0.7312	NPC41717
Intermediate Similarity	0.7296	NPC83111
Intermediate Similarity	0.7287	NPC249614
Intermediate Similarity	0.7283	NPC29702
Intermediate Similarity	0.7246	NPC309845
Intermediate Similarity	0.7214	NPC474916
Intermediate Similarity	0.7184	NPC243850
Intermediate Similarity	0.7157	NPC44354
Intermediate Similarity	0.715	NPC317010
Intermediate Similarity	0.7135	NPC219848
Intermediate Similarity	0.7098	NPC256268
Intermediate Similarity	0.7085	NPC138370
Intermediate Similarity	0.7081	NPC213914
Intermediate Similarity	0.7079	NPC90229
Intermediate Similarity	0.7075	NPC62995
Intermediate Similarity	0.7072	NPC105811
Intermediate Similarity	0.7065	NPC209362
Intermediate Similarity	0.7056	NPC467188
Intermediate Similarity	0.7018	NPC306397
Intermediate Similarity	0.7017	NPC302159
Intermediate Similarity	0.701	NPC103361
Remote Similarity	0.699	NPC243058
Remote Similarity	0.699	NPC57398
Remote Similarity	0.6985	NPC472289
Remote Similarity	0.698	NPC135950
Remote Similarity	0.6957	NPC70406
Remote Similarity	0.6954	NPC203635
Remote Similarity	0.6927	NPC229893
Remote Similarity	0.6919	NPC282103
Remote Similarity	0.6919	NPC212125
Remote Similarity	0.6919	NPC251391
Remote Similarity	0.6914	NPC322488
Remote Similarity	0.6901	NPC282247
Remote Similarity	0.6894	NPC74619
Remote Similarity	0.689	NPC309498
Remote Similarity	0.6884	NPC90415
Remote Similarity	0.6882	NPC33229
Remote Similarity	0.6872	NPC111275
Remote Similarity	0.6866	NPC154339
Remote Similarity	0.686	NPC471944
Remote Similarity	0.6854	NPC471603
Remote Similarity	0.6825	NPC322644
Remote Similarity	0.6825	NPC266249
Remote Similarity	0.6823	NPC78020
Remote Similarity	0.6814	NPC146724
Remote Similarity	0.6811	NPC313889
Remote Similarity	0.6808	NPC82370
Remote Similarity	0.6798	NPC328029
Remote Similarity	0.6791	NPC229055
Remote Similarity	0.6788	NPC164664
Remote Similarity	0.6782	NPC469489
Remote Similarity	0.678	NPC109922
Remote Similarity	0.6777	NPC183777
Remote Similarity	0.6769	NPC203468
Remote Similarity	0.6769	NPC149155
Remote Similarity	0.6769	NPC110500
Remote Similarity	0.6765	NPC267343
Remote Similarity	0.6761	NPC123839
Remote Similarity	0.6757	NPC123906
Remote Similarity	0.6755	NPC74357
Remote Similarity	0.6753	NPC302647
Remote Similarity	0.675	NPC295158
Remote Similarity	0.675	NPC311282
Remote Similarity	0.6749	NPC114974
Remote Similarity	0.6745	NPC116555
Remote Similarity	0.6743	NPC74360
Remote Similarity	0.6737	NPC131718
Remote Similarity	0.6735	NPC267885
Remote Similarity	0.6729	NPC72956
Remote Similarity	0.6724	NPC165370
Remote Similarity	0.6716	NPC62749
Remote Similarity	0.6698	NPC471194
Remote Similarity	0.6698	NPC471193
Remote Similarity	0.6698	NPC6865
Remote Similarity	0.6698	NPC118940
Remote Similarity	0.6698	NPC153980
Remote Similarity	0.6686	NPC471589
Remote Similarity	0.6683	NPC473821
Remote Similarity	0.6682	NPC289086
Remote Similarity	0.6682	NPC472259
Remote Similarity	0.6667	NPC162268
Remote Similarity	0.6667	NPC55772
Remote Similarity	0.6667	NPC141454
Remote Similarity	0.6667	NPC248041
Remote Similarity	0.6667	NPC63041
Remote Similarity	0.6667	NPC329024
Remote Similarity	0.6667	NPC473814
Remote Similarity	0.6667	NPC126709
Remote Similarity	0.6667	NPC265100
Remote Similarity	0.6667	NPC283219
Remote Similarity	0.6667	NPC171787
Remote Similarity	0.6667	NPC78767
Remote Similarity	0.6667	NPC74153
Remote Similarity	0.6652	NPC220851
Remote Similarity	0.6651	NPC213308
Remote Similarity	0.6651	NPC27041
Remote Similarity	0.6651	NPC82053
Remote Similarity	0.6651	NPC315491
Remote Similarity	0.6651	NPC45459
Remote Similarity	0.665	NPC93390
Remote Similarity	0.6649	NPC70949
Remote Similarity	0.6639	NPC63109
Remote Similarity	0.6636	NPC304179
Remote Similarity	0.6636	NPC48042
Remote Similarity	0.6636	NPC276657
Remote Similarity	0.6636	NPC472550
Remote Similarity	0.6635	NPC317672
Remote Similarity	0.6635	NPC59033
Remote Similarity	0.6635	NPC131887
Remote Similarity	0.6634	NPC56170
Remote Similarity	0.6632	NPC471178
Remote Similarity	0.663	NPC471323
Remote Similarity	0.6623	NPC171393
Remote Similarity	0.6623	NPC295452
Remote Similarity	0.662	NPC476467
Remote Similarity	0.662	NPC219087
Remote Similarity	0.6615	NPC88970
Remote Similarity	0.6606	NPC471192
Remote Similarity	0.6606	NPC473317
Remote Similarity	0.6604	NPC314648
Remote Similarity	0.66	NPC71037
Remote Similarity	0.6599	NPC293216
Remote Similarity	0.6599	NPC303225
Remote Similarity	0.6587	NPC156704
Remote Similarity	0.6584	NPC280290
Remote Similarity	0.658	NPC102423
Remote Similarity	0.6575	NPC477908
Remote Similarity	0.6575	NPC206343
Remote Similarity	0.6573	NPC256893
Remote Similarity	0.6564	NPC278874
Remote Similarity	0.6558	NPC472752
Remote Similarity	0.6557	NPC165599
Remote Similarity	0.6555	NPC67288
Remote Similarity	0.6555	NPC324245
Remote Similarity	0.6555	NPC248782
Remote Similarity	0.6555	NPC320748
Remote Similarity	0.6552	NPC315555
Remote Similarity	0.6548	NPC313791
Remote Similarity	0.6547	NPC130570
Remote Similarity	0.6546	NPC471130
Remote Similarity	0.6546	NPC42372
Remote Similarity	0.6545	NPC212742
Remote Similarity	0.6544	NPC111732
Remote Similarity	0.6544	NPC472553
Remote Similarity	0.6542	NPC193238
Remote Similarity	0.654	NPC98864
Remote Similarity	0.654	NPC471536
Remote Similarity	0.6536	NPC253476
Remote Similarity	0.6535	NPC471742
Remote Similarity	0.6533	NPC284775
Remote Similarity	0.653	NPC42678
Remote Similarity	0.653	NPC477907
Remote Similarity	0.653	NPC477909
Remote Similarity	0.6528	NPC224632
Remote Similarity	0.6526	NPC12944
Remote Similarity	0.6526	NPC25442
Remote Similarity	0.6524	NPC123395
Remote Similarity	0.6524	NPC284338
Remote Similarity	0.6522	NPC45850
Remote Similarity	0.6518	NPC125597
Remote Similarity	0.6517	NPC282398
Remote Similarity	0.6517	NPC191415
Remote Similarity	0.6516	NPC216428
Remote Similarity	0.6516	NPC472555
Remote Similarity	0.6513	NPC98187
Remote Similarity	0.6513	NPC49217
Remote Similarity	0.6509	NPC328318
Remote Similarity	0.6509	NPC328596
Remote Similarity	0.6507	NPC106824
Remote Similarity	0.6504	NPC156003
Remote Similarity	0.6503	NPC43477
Remote Similarity	0.65	NPC6981
Remote Similarity	0.65	NPC472285
Remote Similarity	0.6497	NPC476686
Remote Similarity	0.6497	NPC105758
Remote Similarity	0.6497	NPC476688
Remote Similarity	0.6495	NPC313796
Remote Similarity	0.6495	NPC315638
Remote Similarity	0.6495	NPC313345
Remote Similarity	0.6495	NPC97367
Remote Similarity	0.6495	NPC314855

Drug Structure

NPD1173 OpenBabel08201723592D 22 23 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.5000 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 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 -1.7321 1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 -0.8660 1.5000 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 -0.8660 2.5000 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 5.3301 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 17 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000972
DrugBank	DB04552
ChEMBL	CHEMBL63323
IUPHAR/BPS	2439
PharmaGKB	PA164746749
KEGG Drug
PubChem CID	4488
ChEBI	34888
CAS Number	4394-00-7

Drug Properties

Molecular Weight	282.06
ALogP	0.4379
MLogP	2.12
XLogP	4.372
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	62.22
RO5 Violation	0