NPASS drugs

Drug Information

Drug ID:	NPD6840
Drug Name:	Flavin adenine dinucleotide
Molecular Formula:	C27H33N9O15P2
Canonical SMILES:	O[C@@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
Standard InCHI:	InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
Standard InCHIKey:	VWWQXMAJTJZDQX-UYBVJOGSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6840

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	365
0.1-0.2	2688
0.2-0.3	15599
0.3-0.4	8216
0.4-0.5	2283
0.5-0.6	1586
0.6-0.7	147
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC158055
Intermediate Similarity	0.7974	NPC107160
Intermediate Similarity	0.7792	NPC21461
Intermediate Similarity	0.7588	NPC250178
Intermediate Similarity	0.7342	NPC160666
Intermediate Similarity	0.7295	NPC300631
Remote Similarity	0.6957	NPC94167
Remote Similarity	0.6957	NPC172937
Remote Similarity	0.6812	NPC174802
Remote Similarity	0.6774	NPC189261
Remote Similarity	0.6763	NPC164952
Remote Similarity	0.6763	NPC130586
Remote Similarity	0.6746	NPC226245
Remote Similarity	0.6683	NPC212551
Remote Similarity	0.6683	NPC302778
Remote Similarity	0.6667	NPC161224
Remote Similarity	0.6667	NPC185991
Remote Similarity	0.6667	NPC239737
Remote Similarity	0.6667	NPC85689
Remote Similarity	0.6667	NPC211025
Remote Similarity	0.6651	NPC125659
Remote Similarity	0.6651	NPC326529
Remote Similarity	0.6651	NPC317054
Remote Similarity	0.6651	NPC168702
Remote Similarity	0.6635	NPC321814
Remote Similarity	0.6621	NPC324198
Remote Similarity	0.6621	NPC319100
Remote Similarity	0.6619	NPC224076
Remote Similarity	0.6589	NPC323091
Remote Similarity	0.6588	NPC316618
Remote Similarity	0.6587	NPC472207
Remote Similarity	0.6571	NPC98371
Remote Similarity	0.6571	NPC313884
Remote Similarity	0.6556	NPC238945
Remote Similarity	0.6546	NPC89987
Remote Similarity	0.6544	NPC326082
Remote Similarity	0.6532	NPC69843
Remote Similarity	0.6522	NPC121222
Remote Similarity	0.6518	NPC476492
Remote Similarity	0.6504	NPC313514
Remote Similarity	0.6498	NPC472068
Remote Similarity	0.6493	NPC469975
Remote Similarity	0.6482	NPC30540
Remote Similarity	0.6468	NPC103388
Remote Similarity	0.6452	NPC33382
Remote Similarity	0.6448	NPC472031
Remote Similarity	0.6448	NPC472066
Remote Similarity	0.6448	NPC472067
Remote Similarity	0.6429	NPC71238
Remote Similarity	0.6425	NPC189068
Remote Similarity	0.6416	NPC62510
Remote Similarity	0.6402	NPC150447
Remote Similarity	0.6394	NPC219313
Remote Similarity	0.6394	NPC309832
Remote Similarity	0.6377	NPC472846
Remote Similarity	0.6377	NPC21448
Remote Similarity	0.6377	NPC156461
Remote Similarity	0.6377	NPC107374
Remote Similarity	0.6371	NPC107836
Remote Similarity	0.6368	NPC474767
Remote Similarity	0.6364	NPC222174
Remote Similarity	0.6349	NPC54981
Remote Similarity	0.6349	NPC320968
Remote Similarity	0.6347	NPC324033
Remote Similarity	0.6347	NPC321458
Remote Similarity	0.6346	NPC164665
Remote Similarity	0.6343	NPC300238
Remote Similarity	0.6331	NPC64216
Remote Similarity	0.6321	NPC207633
Remote Similarity	0.632	NPC315467
Remote Similarity	0.6316	NPC269827
Remote Similarity	0.6303	NPC150853
Remote Similarity	0.6301	NPC261595
Remote Similarity	0.6296	NPC478010
Remote Similarity	0.6296	NPC478009
Remote Similarity	0.628	NPC229974
Remote Similarity	0.625	NPC314882
Remote Similarity	0.625	NPC471506
Remote Similarity	0.6244	NPC319456
Remote Similarity	0.6241	NPC472843
Remote Similarity	0.6221	NPC471564
Remote Similarity	0.6217	NPC478006
Remote Similarity	0.6205	NPC313897
Remote Similarity	0.62	NPC130570
Remote Similarity	0.6195	NPC133261
Remote Similarity	0.6189	NPC471603
Remote Similarity	0.6186	NPC149708
Remote Similarity	0.6184	NPC472110
Remote Similarity	0.6184	NPC209525
Remote Similarity	0.6184	NPC161659
Remote Similarity	0.6184	NPC317821
Remote Similarity	0.6184	NPC472109
Remote Similarity	0.6182	NPC478011
Remote Similarity	0.6182	NPC478012
Remote Similarity	0.6179	NPC147983
Remote Similarity	0.6179	NPC177996
Remote Similarity	0.6178	NPC472122
Remote Similarity	0.6178	NPC24594
Remote Similarity	0.6172	NPC94428
Remote Similarity	0.6172	NPC263937
Remote Similarity	0.6168	NPC472816
Remote Similarity	0.6164	NPC14590
Remote Similarity	0.616	NPC155444
Remote Similarity	0.6159	NPC314176
Remote Similarity	0.6157	NPC314957
Remote Similarity	0.6151	NPC476493
Remote Similarity	0.6142	NPC115595
Remote Similarity	0.6138	NPC313640
Remote Similarity	0.613	NPC476341
Remote Similarity	0.6129	NPC281049
Remote Similarity	0.6129	NPC120070
Remote Similarity	0.6124	NPC314152
Remote Similarity	0.6113	NPC471192
Remote Similarity	0.6109	NPC223223
Remote Similarity	0.6109	NPC276373
Remote Similarity	0.6109	NPC54537
Remote Similarity	0.6107	NPC472434
Remote Similarity	0.6102	NPC292361
Remote Similarity	0.6102	NPC56109
Remote Similarity	0.6102	NPC191382
Remote Similarity	0.6099	NPC477633
Remote Similarity	0.6098	NPC282247
Remote Similarity	0.6098	NPC54744
Remote Similarity	0.6096	NPC187827
Remote Similarity	0.6096	NPC472105
Remote Similarity	0.6083	NPC155143
Remote Similarity	0.6083	NPC5802
Remote Similarity	0.6082	NPC242923
Remote Similarity	0.6079	NPC326575
Remote Similarity	0.6063	NPC71079
Remote Similarity	0.6058	NPC157821
Remote Similarity	0.6058	NPC129756
Remote Similarity	0.6057	NPC472845
Remote Similarity	0.6052	NPC472289
Remote Similarity	0.6049	NPC473362
Remote Similarity	0.6049	NPC166492
Remote Similarity	0.6044	NPC314056
Remote Similarity	0.6043	NPC139291
Remote Similarity	0.6043	NPC472108
Remote Similarity	0.6042	NPC475506
Remote Similarity	0.6038	NPC64705
Remote Similarity	0.6038	NPC232408
Remote Similarity	0.6037	NPC472834
Remote Similarity	0.6036	NPC474217
Remote Similarity	0.6029	NPC1203
Remote Similarity	0.6025	NPC100321
Remote Similarity	0.6017	NPC24589
Remote Similarity	0.6017	NPC476874
Remote Similarity	0.6009	NPC78941
Remote Similarity	0.6009	NPC85918
Remote Similarity	0.6009	NPC282458
Remote Similarity	0.6	NPC162860
Remote Similarity	0.6	NPC477548
Remote Similarity	0.5992	NPC475969
Remote Similarity	0.5992	NPC475859
Remote Similarity	0.5992	NPC6865
Remote Similarity	0.5992	NPC153980
Remote Similarity	0.5992	NPC75634
Remote Similarity	0.5991	NPC317746
Remote Similarity	0.5991	NPC89147
Remote Similarity	0.5991	NPC274384
Remote Similarity	0.5991	NPC177169
Remote Similarity	0.5984	NPC472027
Remote Similarity	0.5984	NPC251936
Remote Similarity	0.5983	NPC470499
Remote Similarity	0.5983	NPC265576
Remote Similarity	0.5983	NPC473640
Remote Similarity	0.5983	NPC212213
Remote Similarity	0.5982	NPC311197
Remote Similarity	0.5982	NPC278366
Remote Similarity	0.5982	NPC127730
Remote Similarity	0.5982	NPC93365
Remote Similarity	0.5982	NPC313754
Remote Similarity	0.5982	NPC54320
Remote Similarity	0.5978	NPC478013
Remote Similarity	0.5978	NPC472436
Remote Similarity	0.5976	NPC308906
Remote Similarity	0.597	NPC295452
Remote Similarity	0.597	NPC171393
Remote Similarity	0.5961	NPC103687
Remote Similarity	0.5961	NPC132631
Remote Similarity	0.5958	NPC192674
Remote Similarity	0.5957	NPC95783
Remote Similarity	0.5957	NPC24864
Remote Similarity	0.5956	NPC290959
Remote Similarity	0.5953	NPC116622
Remote Similarity	0.5953	NPC136349
Remote Similarity	0.5953	NPC477175
Remote Similarity	0.5953	NPC470730
Remote Similarity	0.5951	NPC72956
Remote Similarity	0.595	NPC193761
Remote Similarity	0.5947	NPC477806
Remote Similarity	0.5947	NPC477805
Remote Similarity	0.5947	NPC477796
Remote Similarity	0.5947	NPC477795
Remote Similarity	0.5944	NPC250835
Remote Similarity	0.5943	NPC211820
Remote Similarity	0.5943	NPC318590
Remote Similarity	0.5943	NPC251233
Remote Similarity	0.5941	NPC229332

Drug Structure

NPD6840 OpenBabel08211710072D 63 68 0 0 1 0 0 0 0 0999 V2000 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -3.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -6.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 -3.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7251 -5.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4067 -4.6456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6636 -5.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6762 -5.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -4.8147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -5.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -4.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -3.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -6.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -5.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -4.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -6.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 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 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -3.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.3704 -5.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -6.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -5.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -6.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 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 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 35 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 29 2 0 0 0 0 8 30 1 0 0 0 0 9 31 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 14 5 1 6 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 6 1 1 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 7 1 1 0 0 0 16 20 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 32 2 0 0 0 0 19 39 1 6 0 0 0 20 21 1 0 0 0 0 20 40 1 6 0 0 0 21 26 1 0 0 0 0 21 41 1 6 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 36 1 0 0 0 0 24 33 2 0 0 0 0 24 35 1 0 0 0 0 25 34 2 0 0 0 0 25 42 1 0 0 0 0 26 36 1 1 0 0 0 26 50 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 43 2 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 44 52 1 0 0 0 0 44 62 1 0 0 0 0 45 52 2 0 0 0 0 46 53 1 0 0 0 0 46 63 1 0 0 0 0 47 53 2 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB03147
ChEMBL	CHEMBL1232653
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00005
PubChem CID
ChEBI	16238
CAS Number	146-14-5

Drug Properties

Molecular Weight	785.16
ALogP	-4.1322
MLogP	1.57
XLogP	-3.611
HDA	24
HBD	9
Rotatable Bonds	24
TPSA	379.53
RO5 Violation	3