NPASS drugs

Drug Information

Drug ID:	NPD6808
Drug Name:	Budiodarone
Molecular Formula:	C27H31I2NO5
Canonical SMILES:	CCN(CCOc1c(I)cc(cc1I)C(=O)c1c(CC(=O)O[C@H](CC)C)oc2c1cccc2)CC
Standard InCHI:	InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1
Standard InCHIKey:	ZXOSVKYCXLTVGS-KRWDZBQOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6808

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	198
0.1-0.2	1086
0.2-0.3	2879
0.3-0.4	7509
0.4-0.5	5698
0.5-0.6	5799
0.6-0.7	6870
0.7-0.8	851
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	0.7831	NPC472406
Intermediate Similarity	0.7831	NPC144010
Intermediate Similarity	0.7806	NPC282230
Intermediate Similarity	0.7806	NPC183348
Intermediate Similarity	0.7784	NPC156244
Intermediate Similarity	0.7778	NPC115432
Intermediate Similarity	0.7778	NPC260296
Intermediate Similarity	0.7758	NPC198427
Intermediate Similarity	0.7756	NPC196979
Intermediate Similarity	0.7756	NPC470976
Intermediate Similarity	0.7756	NPC470977
Intermediate Similarity	0.7756	NPC15083
Intermediate Similarity	0.7744	NPC233763
Intermediate Similarity	0.7742	NPC170546
Intermediate Similarity	0.7742	NPC66246
Intermediate Similarity	0.7738	NPC67654
Intermediate Similarity	0.7725	NPC191104
Intermediate Similarity	0.7725	NPC135303
Intermediate Similarity	0.7725	NPC148423
Intermediate Similarity	0.7719	NPC476349
Intermediate Similarity	0.7719	NPC244750
Intermediate Similarity	0.7719	NPC476350
Intermediate Similarity	0.7706	NPC160015
Intermediate Similarity	0.7706	NPC247677
Intermediate Similarity	0.7683	NPC27798
Intermediate Similarity	0.7683	NPC93241
Intermediate Similarity	0.7665	NPC88445
Intermediate Similarity	0.7661	NPC260902
Intermediate Similarity	0.7661	NPC296957
Intermediate Similarity	0.7644	NPC155640
Intermediate Similarity	0.764	NPC265181
Intermediate Similarity	0.7636	NPC230943
Intermediate Similarity	0.7633	NPC24232
Intermediate Similarity	0.7633	NPC263676
Intermediate Similarity	0.7633	NPC130015
Intermediate Similarity	0.7633	NPC41326
Intermediate Similarity	0.7633	NPC38361
Intermediate Similarity	0.7627	NPC120220
Intermediate Similarity	0.7622	NPC117674
Intermediate Similarity	0.7614	NPC320789
Intermediate Similarity	0.7605	NPC306788
Intermediate Similarity	0.7605	NPC135325
Intermediate Similarity	0.759	NPC190572
Intermediate Similarity	0.759	NPC281398
Intermediate Similarity	0.7588	NPC213608
Intermediate Similarity	0.7588	NPC179170
Intermediate Similarity	0.7588	NPC1477
Intermediate Similarity	0.7588	NPC41719
Intermediate Similarity	0.7584	NPC472584
Intermediate Similarity	0.7576	NPC470932
Intermediate Similarity	0.7576	NPC302181
Intermediate Similarity	0.7576	NPC17262
Intermediate Similarity	0.7574	NPC472407
Intermediate Similarity	0.756	NPC226644
Intermediate Similarity	0.756	NPC39929
Intermediate Similarity	0.756	NPC472298
Intermediate Similarity	0.756	NPC37226
Intermediate Similarity	0.756	NPC296030
Intermediate Similarity	0.7558	NPC269495
Intermediate Similarity	0.7557	NPC472895
Intermediate Similarity	0.7546	NPC136095
Intermediate Similarity	0.7545	NPC74539
Intermediate Similarity	0.7545	NPC12148
Intermediate Similarity	0.7545	NPC304443
Intermediate Similarity	0.7545	NPC130581
Intermediate Similarity	0.7544	NPC233776
Intermediate Similarity	0.7544	NPC474542
Intermediate Similarity	0.7542	NPC309692
Intermediate Similarity	0.7541	NPC469437
Intermediate Similarity	0.7529	NPC10429
Intermediate Similarity	0.7529	NPC5871
Intermediate Similarity	0.7529	NPC207624
Intermediate Similarity	0.7515	NPC313036
Intermediate Similarity	0.7515	NPC471643
Intermediate Similarity	0.7515	NPC53192
Intermediate Similarity	0.7515	NPC471639
Intermediate Similarity	0.7514	NPC40583
Intermediate Similarity	0.75	NPC266743
Intermediate Similarity	0.75	NPC470625
Intermediate Similarity	0.75	NPC81405
Intermediate Similarity	0.75	NPC13879
Intermediate Similarity	0.75	NPC470856
Intermediate Similarity	0.75	NPC293387
Intermediate Similarity	0.7486	NPC143402
Intermediate Similarity	0.7485	NPC308799
Intermediate Similarity	0.7485	NPC300267
Intermediate Similarity	0.7485	NPC131725
Intermediate Similarity	0.7485	NPC51641
Intermediate Similarity	0.7485	NPC224418
Intermediate Similarity	0.7485	NPC122365
Intermediate Similarity	0.7485	NPC210826
Intermediate Similarity	0.7471	NPC300680
Intermediate Similarity	0.7471	NPC115324
Intermediate Similarity	0.7471	NPC106372
Intermediate Similarity	0.7471	NPC23668
Intermediate Similarity	0.7471	NPC193976
Intermediate Similarity	0.7471	NPC58668
Intermediate Similarity	0.7471	NPC170169
Intermediate Similarity	0.7471	NPC49009
Intermediate Similarity	0.7471	NPC145830
Intermediate Similarity	0.7471	NPC116604
Intermediate Similarity	0.747	NPC184702
Intermediate Similarity	0.7469	NPC29638
Intermediate Similarity	0.7469	NPC254741
Intermediate Similarity	0.7468	NPC136340
Intermediate Similarity	0.7457	NPC299094
Intermediate Similarity	0.7457	NPC140952
Intermediate Similarity	0.7457	NPC65504
Intermediate Similarity	0.7457	NPC10051
Intermediate Similarity	0.7455	NPC471640
Intermediate Similarity	0.7455	NPC471644
Intermediate Similarity	0.7455	NPC254010
Intermediate Similarity	0.7452	NPC50583
Intermediate Similarity	0.7443	NPC38591
Intermediate Similarity	0.7443	NPC89131
Intermediate Similarity	0.7443	NPC109180
Intermediate Similarity	0.7443	NPC472581
Intermediate Similarity	0.7442	NPC250769
Intermediate Similarity	0.7442	NPC148938
Intermediate Similarity	0.7442	NPC278010
Intermediate Similarity	0.7442	NPC295608
Intermediate Similarity	0.7442	NPC198490
Intermediate Similarity	0.744	NPC252208
Intermediate Similarity	0.744	NPC61284
Intermediate Similarity	0.744	NPC113428
Intermediate Similarity	0.744	NPC17816
Intermediate Similarity	0.7439	NPC262635
Intermediate Similarity	0.7429	NPC14822
Intermediate Similarity	0.7429	NPC24761
Intermediate Similarity	0.7427	NPC142308
Intermediate Similarity	0.7425	NPC246903
Intermediate Similarity	0.7425	NPC208584
Intermediate Similarity	0.7423	NPC62735
Intermediate Similarity	0.7423	NPC474615
Intermediate Similarity	0.7423	NPC103001
Intermediate Similarity	0.7412	NPC230713
Intermediate Similarity	0.7412	NPC78335
Intermediate Similarity	0.7412	NPC167576
Intermediate Similarity	0.741	NPC166858
Intermediate Similarity	0.741	NPC51146
Intermediate Similarity	0.7407	NPC99854
Intermediate Similarity	0.7407	NPC42400
Intermediate Similarity	0.7399	NPC474386
Intermediate Similarity	0.7399	NPC221992
Intermediate Similarity	0.7396	NPC95526
Intermediate Similarity	0.7389	NPC247964
Intermediate Similarity	0.7389	NPC475964
Intermediate Similarity	0.7386	NPC219861
Intermediate Similarity	0.7384	NPC235333
Intermediate Similarity	0.7384	NPC183874
Intermediate Similarity	0.7384	NPC25351
Intermediate Similarity	0.7381	NPC250331
Intermediate Similarity	0.7378	NPC473988
Intermediate Similarity	0.7372	NPC470858
Intermediate Similarity	0.7371	NPC239270
Intermediate Similarity	0.7371	NPC95472
Intermediate Similarity	0.7371	NPC303210
Intermediate Similarity	0.7371	NPC169
Intermediate Similarity	0.7368	NPC471613
Intermediate Similarity	0.7365	NPC225884
Intermediate Similarity	0.736	NPC323137
Intermediate Similarity	0.7356	NPC473282
Intermediate Similarity	0.7356	NPC164110
Intermediate Similarity	0.7356	NPC317900
Intermediate Similarity	0.7356	NPC246647
Intermediate Similarity	0.7356	NPC294300
Intermediate Similarity	0.7356	NPC104380
Intermediate Similarity	0.7356	NPC217602
Intermediate Similarity	0.7356	NPC270044
Intermediate Similarity	0.7356	NPC212967
Intermediate Similarity	0.7356	NPC476404
Intermediate Similarity	0.7356	NPC96342
Intermediate Similarity	0.7355	NPC141252
Intermediate Similarity	0.7355	NPC11799
Intermediate Similarity	0.7354	NPC83019
Intermediate Similarity	0.7353	NPC37208
Intermediate Similarity	0.7353	NPC317492
Intermediate Similarity	0.7353	NPC226578
Intermediate Similarity	0.7353	NPC221868
Intermediate Similarity	0.7353	NPC178202
Intermediate Similarity	0.7349	NPC22467
Intermediate Similarity	0.7349	NPC297985
Intermediate Similarity	0.7348	NPC261471
Intermediate Similarity	0.7346	NPC125269
Intermediate Similarity	0.7345	NPC65846
Intermediate Similarity	0.7341	NPC297531
Intermediate Similarity	0.7341	NPC99199
Intermediate Similarity	0.7341	NPC213936
Intermediate Similarity	0.7337	NPC471285
Intermediate Similarity	0.7333	NPC472515
Intermediate Similarity	0.7333	NPC190351
Intermediate Similarity	0.7333	NPC11566
Intermediate Similarity	0.733	NPC92589
Intermediate Similarity	0.733	NPC304387
Intermediate Similarity	0.733	NPC472346
Intermediate Similarity	0.7326	NPC253872
Intermediate Similarity	0.7325	NPC237868
Intermediate Similarity	0.7321	NPC98926
Intermediate Similarity	0.7321	NPC155144
Intermediate Similarity	0.7321	NPC62799

Drug Structure

NPD6808 OpenBabel08211710072D 35 37 0 0 1 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 -0.3482 -6.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -5.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -7.0506 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 -1.0739 -2.4781 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 1.9682 -5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -5.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 2.7026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6884 -1.9680 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 2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.1270 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 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -4.4053 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.3349 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -6.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -4.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 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 5 17 1 0 0 0 0 6 30 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 2 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 4 1 1 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 21 29 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 31 2 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001883
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9833332
ChEBI
CAS Number

Drug Properties

Molecular Weight	703.03
ALogP	2.7179
MLogP	3.55
XLogP	6.96
HDA	4
HBD	0
Rotatable Bonds	19
TPSA	68.98
RO5 Violation	2