NPASS drugs

Drug Information

Drug ID:	NPD9076
Drug Name:
Molecular Formula:	C6H6BrNO
Canonical SMILES:	OCc1ccc(cn1)Br
Standard InCHI:	InChI=1S/C6H6BrNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2
Standard InCHIKey:	RUCZFWMEACWFER-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9076

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	412
0.1-0.2	9275
0.2-0.3	11721
0.3-0.4	5850
0.4-0.5	1883
0.5-0.6	1357
0.6-0.7	340
0.7-0.8	49
0.8-0.85	3
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	0.8429	NPC328029
Intermediate Similarity	0.8288	NPC220523
Intermediate Similarity	0.8116	NPC165370
Intermediate Similarity	0.7919	NPC302159
Intermediate Similarity	0.7842	NPC151489
Intermediate Similarity	0.7762	NPC174421
Intermediate Similarity	0.773	NPC306397
Intermediate Similarity	0.773	NPC212125
Intermediate Similarity	0.7639	NPC256893
Intermediate Similarity	0.7557	NPC231655
Intermediate Similarity	0.7467	NPC318935
Intermediate Similarity	0.7432	NPC29702
Intermediate Similarity	0.7278	NPC63562
Intermediate Similarity	0.7255	NPC470403
Intermediate Similarity	0.7255	NPC470404
Intermediate Similarity	0.7255	NPC470394
Intermediate Similarity	0.7239	NPC41717
Intermediate Similarity	0.7231	NPC83987
Intermediate Similarity	0.7211	NPC315320
Intermediate Similarity	0.7188	NPC132680
Intermediate Similarity	0.7188	NPC269919
Intermediate Similarity	0.7186	NPC203754
Intermediate Similarity	0.7186	NPC150048
Intermediate Similarity	0.7182	NPC470505
Intermediate Similarity	0.7161	NPC470395
Intermediate Similarity	0.7152	NPC114310
Intermediate Similarity	0.7152	NPC314940
Intermediate Similarity	0.7152	NPC473764
Intermediate Similarity	0.7123	NPC471311
Intermediate Similarity	0.7123	NPC471313
Intermediate Similarity	0.7118	NPC219963
Intermediate Similarity	0.7117	NPC102423
Intermediate Similarity	0.7114	NPC322488
Intermediate Similarity	0.7108	NPC253810
Intermediate Similarity	0.7108	NPC273532
Intermediate Similarity	0.7099	NPC324203
Intermediate Similarity	0.7099	NPC322976
Intermediate Similarity	0.7099	NPC63338
Intermediate Similarity	0.7099	NPC25899
Intermediate Similarity	0.7097	NPC471323
Intermediate Similarity	0.7081	NPC138018
Intermediate Similarity	0.7081	NPC475870
Intermediate Similarity	0.7076	NPC48938
Intermediate Similarity	0.7075	NPC313823
Intermediate Similarity	0.7059	NPC316811
Intermediate Similarity	0.7059	NPC85443
Intermediate Similarity	0.7055	NPC48192
Intermediate Similarity	0.7047	NPC324611
Intermediate Similarity	0.7044	NPC109158
Intermediate Similarity	0.7035	NPC207851
Intermediate Similarity	0.7022	NPC77061
Intermediate Similarity	0.7012	NPC263439
Remote Similarity	0.6994	NPC473706
Remote Similarity	0.6975	NPC212742
Remote Similarity	0.6957	NPC33229
Remote Similarity	0.6957	NPC263455
Remote Similarity	0.6943	NPC167400
Remote Similarity	0.6937	NPC153769
Remote Similarity	0.6937	NPC284348
Remote Similarity	0.6919	NPC266551
Remote Similarity	0.6919	NPC161887
Remote Similarity	0.6912	NPC76540
Remote Similarity	0.6909	NPC211187
Remote Similarity	0.689	NPC131718
Remote Similarity	0.6884	NPC27802
Remote Similarity	0.6864	NPC313791
Remote Similarity	0.6807	NPC162268
Remote Similarity	0.6805	NPC158129
Remote Similarity	0.6805	NPC252590
Remote Similarity	0.6793	NPC473761
Remote Similarity	0.6792	NPC161292
Remote Similarity	0.6786	NPC319456
Remote Similarity	0.6763	NPC478023
Remote Similarity	0.675	NPC257142
Remote Similarity	0.6747	NPC124542
Remote Similarity	0.6747	NPC471177
Remote Similarity	0.6747	NPC59779
Remote Similarity	0.6746	NPC256828
Remote Similarity	0.674	NPC222018
Remote Similarity	0.6735	NPC46358
Remote Similarity	0.6727	NPC230869
Remote Similarity	0.6727	NPC84508
Remote Similarity	0.6722	NPC226202
Remote Similarity	0.671	NPC471312
Remote Similarity	0.6704	NPC114974
Remote Similarity	0.6692	NPC213774
Remote Similarity	0.6687	NPC312860
Remote Similarity	0.6667	NPC52110
Remote Similarity	0.6667	NPC471178
Remote Similarity	0.6667	NPC235843
Remote Similarity	0.6646	NPC60553
Remote Similarity	0.6646	NPC298288
Remote Similarity	0.6633	NPC470502
Remote Similarity	0.662	NPC473901
Remote Similarity	0.6608	NPC14651
Remote Similarity	0.6608	NPC121658
Remote Similarity	0.6607	NPC97367
Remote Similarity	0.6607	NPC473057
Remote Similarity	0.6606	NPC469785
Remote Similarity	0.6605	NPC13432
Remote Similarity	0.6599	NPC470501
Remote Similarity	0.659	NPC121903
Remote Similarity	0.6584	NPC316069
Remote Similarity	0.6571	NPC325705
Remote Similarity	0.6571	NPC52831
Remote Similarity	0.6566	NPC469762
Remote Similarity	0.6566	NPC470503
Remote Similarity	0.6566	NPC116573
Remote Similarity	0.6562	NPC230085
Remote Similarity	0.6562	NPC159630
Remote Similarity	0.6556	NPC3715
Remote Similarity	0.6554	NPC284678
Remote Similarity	0.6552	NPC240136
Remote Similarity	0.6552	NPC297486
Remote Similarity	0.6552	NPC471402
Remote Similarity	0.655	NPC476518
Remote Similarity	0.6545	NPC75135
Remote Similarity	0.6545	NPC474236
Remote Similarity	0.6543	NPC112741
Remote Similarity	0.6529	NPC98187
Remote Similarity	0.6528	NPC84268
Remote Similarity	0.6527	NPC113812
Remote Similarity	0.6522	NPC159856
Remote Similarity	0.6517	NPC295158
Remote Similarity	0.6517	NPC20249
Remote Similarity	0.6513	NPC471589
Remote Similarity	0.651	NPC290094
Remote Similarity	0.6509	NPC469813
Remote Similarity	0.6509	NPC476446
Remote Similarity	0.6509	NPC78375
Remote Similarity	0.6508	NPC476124
Remote Similarity	0.6508	NPC476121
Remote Similarity	0.6507	NPC143603
Remote Similarity	0.6507	NPC91958
Remote Similarity	0.6506	NPC141353
Remote Similarity	0.6494	NPC476419
Remote Similarity	0.6494	NPC134586
Remote Similarity	0.6486	NPC182570
Remote Similarity	0.6486	NPC265605
Remote Similarity	0.6486	NPC48564
Remote Similarity	0.6485	NPC107287
Remote Similarity	0.6484	NPC304187
Remote Similarity	0.6484	NPC477166
Remote Similarity	0.6477	NPC317010
Remote Similarity	0.6474	NPC111624
Remote Similarity	0.6471	NPC71236
Remote Similarity	0.6467	NPC129721
Remote Similarity	0.6463	NPC11863
Remote Similarity	0.6461	NPC284559
Remote Similarity	0.6457	NPC96890
Remote Similarity	0.6457	NPC211997
Remote Similarity	0.6457	NPC184964
Remote Similarity	0.645	NPC71079
Remote Similarity	0.6447	NPC278451
Remote Similarity	0.6433	NPC54988
Remote Similarity	0.6433	NPC108469
Remote Similarity	0.642	NPC42979
Remote Similarity	0.6416	NPC249614
Remote Similarity	0.6416	NPC470498
Remote Similarity	0.6412	NPC474217
Remote Similarity	0.6412	NPC311276
Remote Similarity	0.6412	NPC40779
Remote Similarity	0.6405	NPC89490
Remote Similarity	0.6402	NPC288445
Remote Similarity	0.64	NPC224764
Remote Similarity	0.6398	NPC212213
Remote Similarity	0.6392	NPC472288
Remote Similarity	0.6391	NPC322644
Remote Similarity	0.6391	NPC120798
Remote Similarity	0.6387	NPC471322
Remote Similarity	0.6386	NPC469786
Remote Similarity	0.6386	NPC141926
Remote Similarity	0.6386	NPC259644
Remote Similarity	0.6386	NPC73952
Remote Similarity	0.6386	NPC469765
Remote Similarity	0.6386	NPC25008
Remote Similarity	0.6386	NPC469760
Remote Similarity	0.6386	NPC469763
Remote Similarity	0.6382	NPC202957
Remote Similarity	0.6382	NPC169625
Remote Similarity	0.6378	NPC109922
Remote Similarity	0.6374	NPC85918
Remote Similarity	0.6369	NPC156059
Remote Similarity	0.6368	NPC470500
Remote Similarity	0.6364	NPC329896
Remote Similarity	0.6364	NPC24678
Remote Similarity	0.6364	NPC105818
Remote Similarity	0.6364	NPC475105
Remote Similarity	0.6364	NPC475090
Remote Similarity	0.6358	NPC471598
Remote Similarity	0.6358	NPC27740
Remote Similarity	0.6353	NPC79911
Remote Similarity	0.6352	NPC104049
Remote Similarity	0.6348	NPC275292
Remote Similarity	0.6348	NPC243381
Remote Similarity	0.6347	NPC211572
Remote Similarity	0.6347	NPC75540
Remote Similarity	0.6347	NPC34844
Remote Similarity	0.6347	NPC80597
Remote Similarity	0.6347	NPC70922

Drug Structure

External Identifiers

TTD	DIB001402
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5200169
ChEBI
CAS Number

Drug Properties

Molecular Weight	186.96
ALogP	0.4401
MLogP	1.79
XLogP	1.199
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	33.12
RO5 Violation	0