NPASS drugs

Drug Information

Drug ID:	NPD1896
Drug Name:	Mebendazole
Molecular Formula:	C16H13N3O3
Canonical SMILES:	COC(=Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1)O
Standard InCHI:	InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
Standard InCHIKey:	OPXLLQIJSORQAM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1896

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	277
0.1-0.2	2601
0.2-0.3	11395
0.3-0.4	12490
0.4-0.5	1919
0.5-0.6	1590
0.6-0.7	595
0.7-0.8	22
0.8-0.85	1
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	0.8251	NPC476341
Intermediate Similarity	0.7882	NPC42483
Intermediate Similarity	0.7803	NPC114209
Intermediate Similarity	0.7556	NPC300238
Intermediate Similarity	0.7487	NPC151635
Intermediate Similarity	0.746	NPC88110
Intermediate Similarity	0.7438	NPC116555
Intermediate Similarity	0.7404	NPC267811
Intermediate Similarity	0.7403	NPC76982
Intermediate Similarity	0.738	NPC252572
Intermediate Similarity	0.7297	NPC115232
Intermediate Similarity	0.7245	NPC324091
Intermediate Similarity	0.7236	NPC102592
Intermediate Similarity	0.7236	NPC79356
Intermediate Similarity	0.7225	NPC216159
Intermediate Similarity	0.7097	NPC214106
Intermediate Similarity	0.7092	NPC141612
Intermediate Similarity	0.7092	NPC17273
Intermediate Similarity	0.7092	NPC135601
Intermediate Similarity	0.7077	NPC21429
Intermediate Similarity	0.7016	NPC314557
Intermediate Similarity	0.7005	NPC160381
Intermediate Similarity	0.7	NPC471943
Remote Similarity	0.6974	NPC191415
Remote Similarity	0.6971	NPC243850
Remote Similarity	0.6968	NPC21174
Remote Similarity	0.6968	NPC267078
Remote Similarity	0.6968	NPC935
Remote Similarity	0.6968	NPC271797
Remote Similarity	0.6954	NPC133003
Remote Similarity	0.6946	NPC141454
Remote Similarity	0.6943	NPC315715
Remote Similarity	0.6937	NPC474357
Remote Similarity	0.6934	NPC31700
Remote Similarity	0.6908	NPC165599
Remote Similarity	0.6881	NPC326422
Remote Similarity	0.6875	NPC6982
Remote Similarity	0.6875	NPC132539
Remote Similarity	0.6864	NPC187145
Remote Similarity	0.6854	NPC282247
Remote Similarity	0.6853	NPC243058
Remote Similarity	0.6853	NPC470205
Remote Similarity	0.6847	NPC470323
Remote Similarity	0.6842	NPC71132
Remote Similarity	0.6834	NPC90415
Remote Similarity	0.6827	NPC317701
Remote Similarity	0.6821	NPC284775
Remote Similarity	0.6818	NPC203635
Remote Similarity	0.6782	NPC476460
Remote Similarity	0.6768	NPC102755
Remote Similarity	0.6768	NPC117027
Remote Similarity	0.675	NPC62749
Remote Similarity	0.6749	NPC272458
Remote Similarity	0.6749	NPC472292
Remote Similarity	0.674	NPC129412
Remote Similarity	0.674	NPC101130
Remote Similarity	0.674	NPC58268
Remote Similarity	0.674	NPC114033
Remote Similarity	0.6735	NPC219848
Remote Similarity	0.6734	NPC477003
Remote Similarity	0.6732	NPC472293
Remote Similarity	0.673	NPC244741
Remote Similarity	0.6718	NPC293216
Remote Similarity	0.6716	NPC269886
Remote Similarity	0.6716	NPC247735
Remote Similarity	0.6716	NPC81802
Remote Similarity	0.6716	NPC472295
Remote Similarity	0.6716	NPC472210
Remote Similarity	0.6714	NPC314648
Remote Similarity	0.6703	NPC282531
Remote Similarity	0.6701	NPC256268
Remote Similarity	0.6699	NPC167710
Remote Similarity	0.6698	NPC71238
Remote Similarity	0.6698	NPC89508
Remote Similarity	0.6683	NPC473666
Remote Similarity	0.6682	NPC471191
Remote Similarity	0.6682	NPC313796
Remote Similarity	0.6682	NPC314855
Remote Similarity	0.6682	NPC313345
Remote Similarity	0.6682	NPC312645
Remote Similarity	0.6682	NPC315638
Remote Similarity	0.6667	NPC73994
Remote Similarity	0.6651	NPC471944
Remote Similarity	0.6651	NPC315545
Remote Similarity	0.6651	NPC314297
Remote Similarity	0.665	NPC285923
Remote Similarity	0.665	NPC472112
Remote Similarity	0.6639	NPC74619
Remote Similarity	0.6636	NPC177996
Remote Similarity	0.6636	NPC147983
Remote Similarity	0.6636	NPC322064
Remote Similarity	0.6635	NPC472297
Remote Similarity	0.6635	NPC472296
Remote Similarity	0.6634	NPC304203
Remote Similarity	0.6633	NPC317054
Remote Similarity	0.6621	NPC48317
Remote Similarity	0.662	NPC39679
Remote Similarity	0.6618	NPC227582
Remote Similarity	0.6616	NPC219336
Remote Similarity	0.6615	NPC8104
Remote Similarity	0.6605	NPC9894
Remote Similarity	0.6605	NPC54981
Remote Similarity	0.6602	NPC202812
Remote Similarity	0.6601	NPC175474
Remote Similarity	0.6601	NPC102338
Remote Similarity	0.6601	NPC63199
Remote Similarity	0.6601	NPC196251
Remote Similarity	0.6601	NPC111602
Remote Similarity	0.6601	NPC221873
Remote Similarity	0.6597	NPC63109
Remote Similarity	0.659	NPC477979
Remote Similarity	0.6583	NPC469896
Remote Similarity	0.6583	NPC91179
Remote Similarity	0.6583	NPC16659
Remote Similarity	0.6582	NPC161861
Remote Similarity	0.658	NPC42372
Remote Similarity	0.6574	NPC153980
Remote Similarity	0.6574	NPC6865
Remote Similarity	0.6566	NPC473380
Remote Similarity	0.6566	NPC217372
Remote Similarity	0.6566	NPC240088
Remote Similarity	0.6566	NPC15573
Remote Similarity	0.6566	NPC183662
Remote Similarity	0.6565	NPC472207
Remote Similarity	0.6562	NPC470203
Remote Similarity	0.6558	NPC314834
Remote Similarity	0.6556	NPC138596
Remote Similarity	0.6556	NPC195704
Remote Similarity	0.6556	NPC98156
Remote Similarity	0.6556	NPC200397
Remote Similarity	0.6556	NPC64661
Remote Similarity	0.6556	NPC167200
Remote Similarity	0.6556	NPC292434
Remote Similarity	0.6556	NPC14448
Remote Similarity	0.6555	NPC74413
Remote Similarity	0.6555	NPC237414
Remote Similarity	0.655	NPC470677
Remote Similarity	0.6546	NPC470509
Remote Similarity	0.6541	NPC204141
Remote Similarity	0.6533	NPC265710
Remote Similarity	0.6533	NPC55772
Remote Similarity	0.6528	NPC72956
Remote Similarity	0.6528	NPC271734
Remote Similarity	0.6528	NPC87413
Remote Similarity	0.6526	NPC184476
Remote Similarity	0.6526	NPC300156
Remote Similarity	0.6524	NPC252338
Remote Similarity	0.6524	NPC124005
Remote Similarity	0.6522	NPC85066
Remote Similarity	0.6522	NPC181502
Remote Similarity	0.6522	NPC19692
Remote Similarity	0.6522	NPC220151
Remote Similarity	0.652	NPC132329
Remote Similarity	0.6517	NPC179365
Remote Similarity	0.6516	NPC323969
Remote Similarity	0.651	NPC470204
Remote Similarity	0.651	NPC473320
Remote Similarity	0.6509	NPC171393
Remote Similarity	0.6509	NPC295452
Remote Similarity	0.6505	NPC472113
Remote Similarity	0.6504	NPC472844
Remote Similarity	0.6503	NPC284635
Remote Similarity	0.6503	NPC115611
Remote Similarity	0.6502	NPC229893
Remote Similarity	0.6498	NPC471194
Remote Similarity	0.6498	NPC118940
Remote Similarity	0.6498	NPC471193
Remote Similarity	0.6498	NPC473218
Remote Similarity	0.6498	NPC470702
Remote Similarity	0.6495	NPC4687
Remote Similarity	0.6492	NPC299594
Remote Similarity	0.6488	NPC83111
Remote Similarity	0.6488	NPC154339
Remote Similarity	0.6486	NPC242556
Remote Similarity	0.6484	NPC471192
Remote Similarity	0.6484	NPC62995
Remote Similarity	0.6482	NPC83774
Remote Similarity	0.6481	NPC303951
Remote Similarity	0.6474	NPC471458
Remote Similarity	0.6473	NPC267343
Remote Similarity	0.6468	NPC470703
Remote Similarity	0.6462	NPC260900
Remote Similarity	0.646	NPC156003
Remote Similarity	0.6455	NPC293151
Remote Similarity	0.6453	NPC99939
Remote Similarity	0.6453	NPC308931
Remote Similarity	0.6452	NPC23294
Remote Similarity	0.6452	NPC470440
Remote Similarity	0.645	NPC11126
Remote Similarity	0.6449	NPC45190
Remote Similarity	0.6445	NPC81654
Remote Similarity	0.6445	NPC249150
Remote Similarity	0.6445	NPC49196
Remote Similarity	0.6445	NPC313985
Remote Similarity	0.6445	NPC79129
Remote Similarity	0.6445	NPC195461
Remote Similarity	0.6438	NPC118228
Remote Similarity	0.6432	NPC69843
Remote Similarity	0.6429	NPC195457
Remote Similarity	0.6429	NPC51388

Drug Structure

NPD1896 OpenBabel08211701392D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9945 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 N 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 -1.4945 -0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 3 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000950
DrugBank	DB00643
ChEMBL	CHEMBL685
IUPHAR/BPS
PharmaGKB	PA164776669
KEGG Drug	D00368
PubChem CID	4030
ChEBI	6704
CAS Number	31431-39-7

Drug Properties

Molecular Weight	295.10
ALogP	-0.1127
MLogP	2.56
XLogP	4.866
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	87.57
RO5 Violation	0