NPASS drugs

Drug Information

Drug ID:	NPD9069
Drug Name:	Dermofural
Molecular Formula:	C6H3Br2NO3
Canonical SMILES:	Br/C(=C/c1ccc(o1)Br)/N(=O)=O
Standard InCHI:	InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3-
Standard InCHIKey:	MJPPGVVIDGQOQT-HYXAFXHYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9069

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	498
0.1-0.2	5597
0.2-0.3	8272
0.3-0.4	5914
0.4-0.5	9547
0.5-0.6	1014
0.6-0.7	42
0.7-0.8	6
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	0.7615	NPC233791
Intermediate Similarity	0.7477	NPC146316
Intermediate Similarity	0.7304	NPC217226
Intermediate Similarity	0.7217	NPC156768
Intermediate Similarity	0.7059	NPC298087
Intermediate Similarity	0.7	NPC219969
Remote Similarity	0.6917	NPC42471
Remote Similarity	0.6885	NPC209111
Remote Similarity	0.6829	NPC229387
Remote Similarity	0.6667	NPC311987
Remote Similarity	0.6614	NPC292036
Remote Similarity	0.6562	NPC11821
Remote Similarity	0.6512	NPC328451
Remote Similarity	0.6512	NPC474987
Remote Similarity	0.6512	NPC476031
Remote Similarity	0.6512	NPC76844
Remote Similarity	0.6512	NPC476014
Remote Similarity	0.6462	NPC107482
Remote Similarity	0.6434	NPC205523
Remote Similarity	0.6412	NPC291619
Remote Similarity	0.6412	NPC254958
Remote Similarity	0.6412	NPC187547
Remote Similarity	0.6412	NPC21831
Remote Similarity	0.6377	NPC196034
Remote Similarity	0.6364	NPC67345
Remote Similarity	0.6364	NPC244862
Remote Similarity	0.6364	NPC244293
Remote Similarity	0.6336	NPC217180
Remote Similarity	0.6336	NPC312525
Remote Similarity	0.632	NPC140688
Remote Similarity	0.6288	NPC206007
Remote Similarity	0.6222	NPC272487
Remote Similarity	0.6222	NPC270807
Remote Similarity	0.6222	NPC174915
Remote Similarity	0.6209	NPC320751
Remote Similarity	0.6194	NPC246214
Remote Similarity	0.6131	NPC118853
Remote Similarity	0.6129	NPC319933
Remote Similarity	0.6119	NPC137710
Remote Similarity	0.6077	NPC22678
Remote Similarity	0.6056	NPC477645
Remote Similarity	0.6043	NPC52035
Remote Similarity	0.6016	NPC471521
Remote Similarity	0.6016	NPC473356
Remote Similarity	0.6015	NPC470860
Remote Similarity	0.6	NPC225539
Remote Similarity	0.6	NPC141059
Remote Similarity	0.6	NPC4898
Remote Similarity	0.5985	NPC252004
Remote Similarity	0.5971	NPC473885
Remote Similarity	0.5971	NPC471074
Remote Similarity	0.597	NPC227660
Remote Similarity	0.597	NPC131801
Remote Similarity	0.5969	NPC177331
Remote Similarity	0.594	NPC28054
Remote Similarity	0.5929	NPC83301
Remote Similarity	0.5926	NPC32298
Remote Similarity	0.5923	NPC183648
Remote Similarity	0.5915	NPC50583
Remote Similarity	0.5912	NPC115859
Remote Similarity	0.5899	NPC11799
Remote Similarity	0.5899	NPC141252
Remote Similarity	0.5896	NPC45536
Remote Similarity	0.5896	NPC316062
Remote Similarity	0.5882	NPC473969
Remote Similarity	0.5882	NPC54243
Remote Similarity	0.5882	NPC35744
Remote Similarity	0.5878	NPC105249
Remote Similarity	0.5878	NPC471653
Remote Similarity	0.5878	NPC23332
Remote Similarity	0.5874	NPC195902
Remote Similarity	0.5833	NPC1811
Remote Similarity	0.5833	NPC26157
Remote Similarity	0.5833	NPC475092
Remote Similarity	0.5816	NPC470858
Remote Similarity	0.5809	NPC243704
Remote Similarity	0.5804	NPC59502
Remote Similarity	0.58	NPC325857
Remote Similarity	0.5793	NPC473982
Remote Similarity	0.5789	NPC279916
Remote Similarity	0.5786	NPC188377
Remote Similarity	0.5786	NPC65735
Remote Similarity	0.5778	NPC79202
Remote Similarity	0.5778	NPC59035
Remote Similarity	0.5758	NPC54626
Remote Similarity	0.5758	NPC57879
Remote Similarity	0.5755	NPC314329
Remote Similarity	0.5734	NPC280736
Remote Similarity	0.5726	NPC125306
Remote Similarity	0.5725	NPC230951
Remote Similarity	0.5724	NPC136340
Remote Similarity	0.5714	NPC106247
Remote Similarity	0.5704	NPC162294
Remote Similarity	0.5704	NPC216810
Remote Similarity	0.5683	NPC79557
Remote Similarity	0.5683	NPC1848
Remote Similarity	0.5683	NPC474136
Remote Similarity	0.5683	NPC97566
Remote Similarity	0.568	NPC175298
Remote Similarity	0.5674	NPC93730
Remote Similarity	0.5674	NPC472888
Remote Similarity	0.5672	NPC53953
Remote Similarity	0.5664	NPC184391
Remote Similarity	0.5659	NPC128730
Remote Similarity	0.5659	NPC139891
Remote Similarity	0.5655	NPC66246
Remote Similarity	0.5655	NPC939
Remote Similarity	0.5655	NPC170546
Remote Similarity	0.5649	NPC471646
Remote Similarity	0.5649	NPC471647
Remote Similarity	0.5643	NPC289911
Remote Similarity	0.5643	NPC283284
Remote Similarity	0.5643	NPC263870
Remote Similarity	0.5638	NPC204592
Remote Similarity	0.5634	NPC193805
Remote Similarity	0.563	NPC221301
Remote Similarity	0.562	NPC144745
Remote Similarity	0.562	NPC469954
Remote Similarity	0.562	NPC45104
Remote Similarity	0.562	NPC217423
Remote Similarity	0.562	NPC208906
Remote Similarity	0.5616	NPC70485
Remote Similarity	0.5616	NPC183348
Remote Similarity	0.5616	NPC282230
Remote Similarity	0.5615	NPC176971
Remote Similarity	0.5612	NPC474817
Remote Similarity	0.5606	NPC259554
Remote Similarity	0.5603	NPC69403
Remote Similarity	0.5603	NPC476351
Remote Similarity	0.5603	NPC311219
Remote Similarity	0.5603	NPC475818
Remote Similarity	0.5603	NPC291189
Remote Similarity	0.56	NPC170604
Remote Similarity	0.56	NPC163029
Remote Similarity	0.56	NPC307401
Remote Similarity	0.56	NPC215109
Remote Similarity	0.56	NPC473268

Drug Structure

External Identifiers

TTD	DIB005166
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.85
ALogP	2.3229
MLogP	1.46
XLogP	3.467
HDA	0
HBD	0
Rotatable Bonds	5
TPSA	56.28
RO5 Violation	0