NPASS drugs

Drug Information

Drug ID:	NPD7626
Drug Name:	Dronedarone Hydrochloride
Molecular Formula:	C31H44N2O5S.ClH
Canonical SMILES:	CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC)cc(cc2)NS(=O)(=O)C.Cl
Standard InCHI:	InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H
Standard InCHIKey:	DWKVCQXJYURSIQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7626

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	262
0.1-0.2	1512
0.2-0.3	5606
0.3-0.4	6933
0.4-0.5	5964
0.5-0.6	9552
0.6-0.7	1049
0.7-0.8	12
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	0.7685	NPC41216
Intermediate Similarity	0.735	NPC45389
Intermediate Similarity	0.7188	NPC471652
Intermediate Similarity	0.7165	NPC471648
Intermediate Similarity	0.7095	NPC207971
Intermediate Similarity	0.7075	NPC198160
Intermediate Similarity	0.7065	NPC473007
Intermediate Similarity	0.7062	NPC471651
Intermediate Similarity	0.7062	NPC268077
Intermediate Similarity	0.7059	NPC1820
Intermediate Similarity	0.7019	NPC112937
Intermediate Similarity	0.701	NPC473008
Remote Similarity	0.6995	NPC308943
Remote Similarity	0.6995	NPC222561
Remote Similarity	0.6991	NPC116178
Remote Similarity	0.6959	NPC153631
Remote Similarity	0.6959	NPC217903
Remote Similarity	0.6959	NPC321166
Remote Similarity	0.6948	NPC477161
Remote Similarity	0.6938	NPC234933
Remote Similarity	0.6938	NPC100863
Remote Similarity	0.6938	NPC71124
Remote Similarity	0.6927	NPC55470
Remote Similarity	0.6916	NPC478075
Remote Similarity	0.6915	NPC121400
Remote Similarity	0.6911	NPC471649
Remote Similarity	0.6905	NPC5374
Remote Similarity	0.6905	NPC241263
Remote Similarity	0.6891	NPC93653
Remote Similarity	0.6884	NPC67978
Remote Similarity	0.6884	NPC303581
Remote Similarity	0.6881	NPC27887
Remote Similarity	0.6872	NPC299582
Remote Similarity	0.6842	NPC308895
Remote Similarity	0.6839	NPC476443
Remote Similarity	0.6839	NPC133817
Remote Similarity	0.6832	NPC288305
Remote Similarity	0.6832	NPC327005
Remote Similarity	0.6827	NPC254957
Remote Similarity	0.6826	NPC154922
Remote Similarity	0.6816	NPC308267
Remote Similarity	0.6816	NPC198503
Remote Similarity	0.681	NPC163867
Remote Similarity	0.6806	NPC100573
Remote Similarity	0.6806	NPC207873
Remote Similarity	0.6794	NPC230313
Remote Similarity	0.6794	NPC243626
Remote Similarity	0.6786	NPC251071
Remote Similarity	0.6783	NPC476220
Remote Similarity	0.6783	NPC160113
Remote Similarity	0.6782	NPC222524
Remote Similarity	0.6776	NPC255861
Remote Similarity	0.6776	NPC93574
Remote Similarity	0.6773	NPC298449
Remote Similarity	0.6769	NPC199737
Remote Similarity	0.6763	NPC283207
Remote Similarity	0.6763	NPC474059
Remote Similarity	0.6762	NPC477258
Remote Similarity	0.6758	NPC10732
Remote Similarity	0.6757	NPC46561
Remote Similarity	0.6741	NPC329830
Remote Similarity	0.6737	NPC120239
Remote Similarity	0.6729	NPC15987
Remote Similarity	0.6726	NPC122886
Remote Similarity	0.6724	NPC6786
Remote Similarity	0.6715	NPC169387
Remote Similarity	0.6715	NPC471650
Remote Similarity	0.6715	NPC477259
Remote Similarity	0.6712	NPC295479
Remote Similarity	0.6712	NPC313327
Remote Similarity	0.6712	NPC220241
Remote Similarity	0.67	NPC73280
Remote Similarity	0.6699	NPC206109
Remote Similarity	0.6699	NPC473004
Remote Similarity	0.6699	NPC116007
Remote Similarity	0.6699	NPC114039
Remote Similarity	0.6698	NPC193906
Remote Similarity	0.6698	NPC23080
Remote Similarity	0.6697	NPC475133
Remote Similarity	0.6696	NPC476436
Remote Similarity	0.6682	NPC308137
Remote Similarity	0.6682	NPC87560
Remote Similarity	0.6682	NPC195120
Remote Similarity	0.6682	NPC310211
Remote Similarity	0.6681	NPC113455
Remote Similarity	0.6667	NPC25961
Remote Similarity	0.6667	NPC304837
Remote Similarity	0.6667	NPC476258
Remote Similarity	0.6667	NPC280799
Remote Similarity	0.6652	NPC268223
Remote Similarity	0.6651	NPC473005
Remote Similarity	0.6651	NPC22476
Remote Similarity	0.6651	NPC90185
Remote Similarity	0.6651	NPC288759
Remote Similarity	0.665	NPC112336
Remote Similarity	0.665	NPC474814
Remote Similarity	0.6649	NPC156244
Remote Similarity	0.6637	NPC169402
Remote Similarity	0.6636	NPC268170
Remote Similarity	0.6635	NPC469815
Remote Similarity	0.6635	NPC469816
Remote Similarity	0.6622	NPC150239
Remote Similarity	0.6622	NPC16066
Remote Similarity	0.6618	NPC85613
Remote Similarity	0.6617	NPC86469
Remote Similarity	0.6615	NPC67654
Remote Similarity	0.66	NPC473196
Remote Similarity	0.66	NPC471778
Remote Similarity	0.6599	NPC247677
Remote Similarity	0.6599	NPC160015
Remote Similarity	0.6591	NPC269367
Remote Similarity	0.659	NPC301292
Remote Similarity	0.659	NPC313112
Remote Similarity	0.659	NPC475147
Remote Similarity	0.659	NPC87714
Remote Similarity	0.6589	NPC207239
Remote Similarity	0.6587	NPC21425
Remote Similarity	0.6579	NPC115588
Remote Similarity	0.6577	NPC30749
Remote Similarity	0.657	NPC128683
Remote Similarity	0.6567	NPC284842
Remote Similarity	0.6566	NPC260902
Remote Similarity	0.6566	NPC296957
Remote Similarity	0.6561	NPC61731
Remote Similarity	0.6561	NPC186569
Remote Similarity	0.6558	NPC138830
Remote Similarity	0.6552	NPC476429
Remote Similarity	0.6549	NPC118154
Remote Similarity	0.6549	NPC157983
Remote Similarity	0.6547	NPC116238
Remote Similarity	0.6544	NPC473460
Remote Similarity	0.6542	NPC124302
Remote Similarity	0.6542	NPC215098
Remote Similarity	0.6542	NPC17677
Remote Similarity	0.6542	NPC46744
Remote Similarity	0.6542	NPC73020
Remote Similarity	0.6542	NPC70290
Remote Similarity	0.6542	NPC14622
Remote Similarity	0.654	NPC226708
Remote Similarity	0.6538	NPC83511
Remote Similarity	0.6537	NPC283810
Remote Similarity	0.6537	NPC5167
Remote Similarity	0.6533	NPC476350
Remote Similarity	0.6533	NPC182853
Remote Similarity	0.6533	NPC77777
Remote Similarity	0.6533	NPC247803
Remote Similarity	0.6533	NPC476349
Remote Similarity	0.6532	NPC305542
Remote Similarity	0.653	NPC212123
Remote Similarity	0.6526	NPC125924
Remote Similarity	0.6526	NPC108847
Remote Similarity	0.6524	NPC166979
Remote Similarity	0.6524	NPC208890
Remote Similarity	0.6522	NPC266425
Remote Similarity	0.6518	NPC234772
Remote Similarity	0.6514	NPC38961
Remote Similarity	0.6513	NPC472406
Remote Similarity	0.651	NPC230943
Remote Similarity	0.6509	NPC227033
Remote Similarity	0.6505	NPC307682
Remote Similarity	0.6505	NPC28368
Remote Similarity	0.6504	NPC298436
Remote Similarity	0.6502	NPC124658
Remote Similarity	0.6502	NPC227361
Remote Similarity	0.6498	NPC119818
Remote Similarity	0.6498	NPC328700
Remote Similarity	0.6498	NPC2173
Remote Similarity	0.6498	NPC202771
Remote Similarity	0.6497	NPC1477
Remote Similarity	0.6497	NPC213608
Remote Similarity	0.6495	NPC135325
Remote Similarity	0.6495	NPC24228
Remote Similarity	0.6493	NPC28510
Remote Similarity	0.6492	NPC471646
Remote Similarity	0.6492	NPC471647
Remote Similarity	0.6484	NPC45190
Remote Similarity	0.6483	NPC151171
Remote Similarity	0.6481	NPC314100
Remote Similarity	0.6481	NPC67904
Remote Similarity	0.6481	NPC120671
Remote Similarity	0.6481	NPC72788
Remote Similarity	0.6481	NPC226652
Remote Similarity	0.6476	NPC472099
Remote Similarity	0.6476	NPC174760
Remote Similarity	0.6476	NPC476069
Remote Similarity	0.6476	NPC329790
Remote Similarity	0.6473	NPC99723
Remote Similarity	0.6471	NPC472894
Remote Similarity	0.6471	NPC319645
Remote Similarity	0.6471	NPC227683
Remote Similarity	0.6462	NPC37226
Remote Similarity	0.6462	NPC204970
Remote Similarity	0.6462	NPC226644
Remote Similarity	0.6462	NPC39929
Remote Similarity	0.6462	NPC296030
Remote Similarity	0.6458	NPC93241
Remote Similarity	0.6458	NPC17262
Remote Similarity	0.6458	NPC302181
Remote Similarity	0.6458	NPC27798
Remote Similarity	0.6457	NPC127996

Drug Structure

NPD7626 OpenBabel08211712022D 41 42 0 0 0 0 0 0 0 0999 V2000 1.0000 -9.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8052 -5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5910 -9.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8271 -6.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9000 -8.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1580 -5.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2309 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2235 -5.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -6.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -5.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -6.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -4.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1798 -5.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5399 -7.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8927 -6.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 -6.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -6.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -6.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8708 -6.4601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -7.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -5.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.5924 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 39 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 33 1 0 0 0 0 20 33 1 0 0 0 0 21 33 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 37 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 38 1 0 0 0 0 29 30 2 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 31 34 2 0 0 0 0 32 39 1 0 0 0 0 32 41 1 0 0 0 0 35 39 2 0 0 0 0 36 39 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	556.30
ALogP	-2.9531
MLogP	3.99
XLogP	7.464
HDA	5
HBD	1
Rotatable Bonds	22
TPSA	97.23
RO5 Violation	2