NPASS drugs

Drug Information

Drug ID:	NPD952
Drug Name:	Tenoxicam
Molecular Formula:	C13H11N3O4S2
Canonical SMILES:	OC(=Nc1ccccn1)C1=C(O)c2sccc2S(=O)(=O)N1C
Standard InCHI:	InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
Standard InCHIKey:	LZNWYQJJBLGYLT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD952

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	463
0.1-0.2	10986
0.2-0.3	12318
0.3-0.4	4048
0.4-0.5	1935
0.5-0.6	1090
0.6-0.7	49
0.7-0.8	1
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	0.7186	NPC143325
Remote Similarity	0.6763	NPC328029
Remote Similarity	0.6588	NPC212125
Remote Similarity	0.6477	NPC29702
Remote Similarity	0.6471	NPC151489
Remote Similarity	0.6437	NPC174421
Remote Similarity	0.6436	NPC25899
Remote Similarity	0.64	NPC74382
Remote Similarity	0.64	NPC206251
Remote Similarity	0.6395	NPC306397
Remote Similarity	0.6368	NPC472289
Remote Similarity	0.6368	NPC188104
Remote Similarity	0.6364	NPC84268
Remote Similarity	0.6345	NPC249662
Remote Similarity	0.6339	NPC220523
Remote Similarity	0.6337	NPC135488
Remote Similarity	0.6333	NPC318935
Remote Similarity	0.633	NPC138018
Remote Similarity	0.6316	NPC48192
Remote Similarity	0.6301	NPC165370
Remote Similarity	0.6256	NPC134079
Remote Similarity	0.6242	NPC473901
Remote Similarity	0.6207	NPC224327
Remote Similarity	0.6199	NPC56856
Remote Similarity	0.619	NPC469308
Remote Similarity	0.6162	NPC302159
Remote Similarity	0.6162	NPC248454
Remote Similarity	0.6158	NPC212742
Remote Similarity	0.615	NPC266551
Remote Similarity	0.615	NPC161887
Remote Similarity	0.615	NPC219963
Remote Similarity	0.6118	NPC11863
Remote Similarity	0.6114	NPC162268
Remote Similarity	0.6103	NPC319456
Remote Similarity	0.6082	NPC471178
Remote Similarity	0.6067	NPC256893
Remote Similarity	0.6062	NPC124542
Remote Similarity	0.6062	NPC59779
Remote Similarity	0.6062	NPC471177
Remote Similarity	0.6054	NPC471323
Remote Similarity	0.6048	NPC212213
Remote Similarity	0.604	NPC163055
Remote Similarity	0.603	NPC315715
Remote Similarity	0.6023	NPC471311
Remote Similarity	0.6023	NPC471313
Remote Similarity	0.602	NPC222592
Remote Similarity	0.602	NPC168486
Remote Similarity	0.6019	NPC475024
Remote Similarity	0.6011	NPC315320
Remote Similarity	0.6	NPC316756
Remote Similarity	0.599	NPC164664
Remote Similarity	0.599	NPC473764
Remote Similarity	0.599	NPC314940
Remote Similarity	0.599	NPC469897
Remote Similarity	0.5989	NPC114310
Remote Similarity	0.5989	NPC287895
Remote Similarity	0.5982	NPC471603
Remote Similarity	0.5978	NPC324611
Remote Similarity	0.5972	NPC248782
Remote Similarity	0.5969	NPC120070
Remote Similarity	0.5969	NPC41717
Remote Similarity	0.5962	NPC98864
Remote Similarity	0.5961	NPC48938
Remote Similarity	0.596	NPC121658
Remote Similarity	0.596	NPC14651
Remote Similarity	0.5957	NPC39092
Remote Similarity	0.595	NPC203754
Remote Similarity	0.595	NPC150048
Remote Similarity	0.5949	NPC97367
Remote Similarity	0.5949	NPC473057
Remote Similarity	0.5947	NPC103687
Remote Similarity	0.5947	NPC132631
Remote Similarity	0.5935	NPC182507
Remote Similarity	0.593	NPC314557
Remote Similarity	0.5928	NPC131718
Remote Similarity	0.5909	NPC476518
Remote Similarity	0.5909	NPC91895
Remote Similarity	0.5896	NPC239954
Remote Similarity	0.5888	NPC98187
Remote Similarity	0.5888	NPC49217
Remote Similarity	0.5885	NPC63562
Remote Similarity	0.588	NPC214827
Remote Similarity	0.588	NPC314930
Remote Similarity	0.5879	NPC470498
Remote Similarity	0.5879	NPC231655
Remote Similarity	0.5864	NPC216713
Remote Similarity	0.5859	NPC278874
Remote Similarity	0.5857	NPC198673
Remote Similarity	0.5857	NPC226202
Remote Similarity	0.5852	NPC107160
Remote Similarity	0.5851	NPC167400
Remote Similarity	0.5849	NPC272483
Remote Similarity	0.5846	NPC322976
Remote Similarity	0.5846	NPC324203
Remote Similarity	0.5846	NPC63338
Remote Similarity	0.5838	NPC41333
Remote Similarity	0.5833	NPC312860
Remote Similarity	0.5833	NPC138562
Remote Similarity	0.5829	NPC470394
Remote Similarity	0.5829	NPC320863
Remote Similarity	0.5829	NPC470403
Remote Similarity	0.5829	NPC470404
Remote Similarity	0.5825	NPC269919
Remote Similarity	0.5825	NPC20249
Remote Similarity	0.5825	NPC132680
Remote Similarity	0.5821	NPC317054
Remote Similarity	0.5819	NPC273714
Remote Similarity	0.5816	NPC282231
Remote Similarity	0.5813	NPC42979
Remote Similarity	0.5813	NPC41982
Remote Similarity	0.5803	NPC263455
Remote Similarity	0.5803	NPC33229
Remote Similarity	0.5802	NPC242209
Remote Similarity	0.5802	NPC83987
Remote Similarity	0.5801	NPC471322
Remote Similarity	0.58	NPC158129
Remote Similarity	0.58	NPC253810
Remote Similarity	0.58	NPC252590
Remote Similarity	0.58	NPC105758
Remote Similarity	0.58	NPC476686
Remote Similarity	0.58	NPC476688
Remote Similarity	0.5794	NPC476167
Remote Similarity	0.5792	NPC224764
Remote Similarity	0.5789	NPC130570
Remote Similarity	0.5787	NPC102423
Remote Similarity	0.5787	NPC211187
Remote Similarity	0.5787	NPC151779
Remote Similarity	0.5784	NPC317010
Remote Similarity	0.5784	NPC164228
Remote Similarity	0.5777	NPC285923
Remote Similarity	0.5777	NPC284559
Remote Similarity	0.5777	NPC207851
Remote Similarity	0.5773	NPC141353
Remote Similarity	0.5771	NPC111624
Remote Similarity	0.5771	NPC48564
Remote Similarity	0.5771	NPC182570
Remote Similarity	0.5771	NPC265605
Remote Similarity	0.5769	NPC322488
Remote Similarity	0.5767	NPC470395
Remote Similarity	0.5765	NPC279918
Remote Similarity	0.5759	NPC118135
Remote Similarity	0.5759	NPC314440
Remote Similarity	0.575	NPC256828
Remote Similarity	0.5749	NPC314002
Remote Similarity	0.5748	NPC168911
Remote Similarity	0.5748	NPC192315
Remote Similarity	0.5744	NPC129721
Remote Similarity	0.5739	NPC153467
Remote Similarity	0.5736	NPC224632
Remote Similarity	0.5735	NPC324149
Remote Similarity	0.5734	NPC472259
Remote Similarity	0.573	NPC471312
Remote Similarity	0.5729	NPC49954
Remote Similarity	0.5729	NPC474561
Remote Similarity	0.5729	NPC108469
Remote Similarity	0.5721	NPC313421
Remote Similarity	0.5721	NPC273532
Remote Similarity	0.5714	NPC101165
Remote Similarity	0.5714	NPC211813
Remote Similarity	0.5707	NPC257142
Remote Similarity	0.5707	NPC263439
Remote Similarity	0.5707	NPC471957
Remote Similarity	0.57	NPC204717
Remote Similarity	0.57	NPC284678
Remote Similarity	0.5699	NPC470823
Remote Similarity	0.5694	NPC238242
Remote Similarity	0.5693	NPC313791
Remote Similarity	0.5693	NPC208060
Remote Similarity	0.5689	NPC76540
Remote Similarity	0.5688	NPC53144
Remote Similarity	0.5688	NPC200836
Remote Similarity	0.5687	NPC114974
Remote Similarity	0.5684	NPC159856
Remote Similarity	0.5684	NPC285731
Remote Similarity	0.5681	NPC294693
Remote Similarity	0.568	NPC144114
Remote Similarity	0.568	NPC477891
Remote Similarity	0.568	NPC27802
Remote Similarity	0.5678	NPC473886
Remote Similarity	0.5662	NPC470500
Remote Similarity	0.5662	NPC473239
Remote Similarity	0.5661	NPC477977
Remote Similarity	0.566	NPC304187
Remote Similarity	0.566	NPC477166
Remote Similarity	0.5657	NPC71079
Remote Similarity	0.5652	NPC220765
Remote Similarity	0.565	NPC54988
Remote Similarity	0.5648	NPC105818
Remote Similarity	0.5648	NPC24678
Remote Similarity	0.5646	NPC171171
Remote Similarity	0.5643	NPC470504
Remote Similarity	0.5642	NPC57398
Remote Similarity	0.5637	NPC134586
Remote Similarity	0.5637	NPC476419
Remote Similarity	0.5635	NPC113812
Remote Similarity	0.5634	NPC329541
Remote Similarity	0.5632	NPC159630
Remote Similarity	0.5632	NPC230085
Remote Similarity	0.5631	NPC24864
Remote Similarity	0.5628	NPC267928

Drug Structure

NPD952 OpenBabel08201723592D 24 26 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 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -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 -3.4641 -2.0000 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 -2.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -0.8660 -0.5000 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 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 3 0 0 0 13 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 20 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000736
DrugBank	DB00469
ChEMBL	CHEMBL302795
IUPHAR/BPS
PharmaGKB	PA131890625
KEGG Drug	D01767
PubChem CID
ChEBI	32192
CAS Number	59804-37-4

Drug Properties

Molecular Weight	337.02
ALogP	-0.8673
MLogP	1.9
XLogP	2.77
HDA	7
HBD	2
Rotatable Bonds	5
TPSA	139.71
RO5 Violation	0