NPASS drugs

Drug Information

Drug ID:	NPD7912
Drug Name:	Vecuronium
Molecular Formula:	C34H57N2O4
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
Standard InCHI:	InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Standard InCHIKey:	BGSZAXLLHYERSY-XQIGCQGXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7912

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	93
0.1-0.2	1638
0.2-0.3	13973
0.3-0.4	8310
0.4-0.5	5739
0.5-0.6	1055
0.6-0.7	76
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	0.7295	NPC476501
Intermediate Similarity	0.7236	NPC476497
Intermediate Similarity	0.7227	NPC470593
Intermediate Similarity	0.7227	NPC470594
Intermediate Similarity	0.7064	NPC220111
Intermediate Similarity	0.704	NPC309249
Remote Similarity	0.693	NPC267217
Remote Similarity	0.693	NPC8009
Remote Similarity	0.693	NPC48127
Remote Similarity	0.693	NPC83047
Remote Similarity	0.6842	NPC36497
Remote Similarity	0.6803	NPC96080
Remote Similarity	0.6803	NPC99905
Remote Similarity	0.6803	NPC208118
Remote Similarity	0.6752	NPC139778
Remote Similarity	0.675	NPC476502
Remote Similarity	0.675	NPC476955
Remote Similarity	0.6729	NPC312637
Remote Similarity	0.6695	NPC474459
Remote Similarity	0.6693	NPC212106
Remote Similarity	0.6667	NPC292819
Remote Similarity	0.6641	NPC476967
Remote Similarity	0.6639	NPC475887
Remote Similarity	0.6639	NPC474452
Remote Similarity	0.6636	NPC155985
Remote Similarity	0.6615	NPC262050
Remote Similarity	0.6612	NPC165396
Remote Similarity	0.6587	NPC476503
Remote Similarity	0.6583	NPC28224
Remote Similarity	0.6583	NPC478137
Remote Similarity	0.6529	NPC135431
Remote Similarity	0.6518	NPC473537
Remote Similarity	0.6481	NPC323156
Remote Similarity	0.648	NPC476504
Remote Similarity	0.6475	NPC209252
Remote Similarity	0.6471	NPC472313
Remote Similarity	0.6471	NPC72753
Remote Similarity	0.646	NPC252564
Remote Similarity	0.646	NPC475249
Remote Similarity	0.6441	NPC470595
Remote Similarity	0.6417	NPC66862
Remote Similarity	0.641	NPC86906
Remote Similarity	0.6404	NPC201712
Remote Similarity	0.6364	NPC80834
Remote Similarity	0.6364	NPC469968
Remote Similarity	0.6348	NPC475518
Remote Similarity	0.6346	NPC109533
Remote Similarity	0.6343	NPC474210
Remote Similarity	0.6339	NPC174117
Remote Similarity	0.6325	NPC470596
Remote Similarity	0.632	NPC475340
Remote Similarity	0.6299	NPC472458
Remote Similarity	0.6283	NPC476903
Remote Similarity	0.6283	NPC289140
Remote Similarity	0.625	NPC473477
Remote Similarity	0.625	NPC473994
Remote Similarity	0.6239	NPC241879
Remote Similarity	0.6226	NPC323180
Remote Similarity	0.622	NPC242692
Remote Similarity	0.6186	NPC475239
Remote Similarity	0.6186	NPC212874
Remote Similarity	0.6179	NPC477963
Remote Similarity	0.6168	NPC175419
Remote Similarity	0.616	NPC221196
Remote Similarity	0.616	NPC39485
Remote Similarity	0.6154	NPC233274
Remote Similarity	0.6154	NPC194750
Remote Similarity	0.6154	NPC470592
Remote Similarity	0.6154	NPC287638
Remote Similarity	0.6148	NPC79238
Remote Similarity	0.6147	NPC21035
Remote Similarity	0.6102	NPC97336
Remote Similarity	0.608	NPC470538
Remote Similarity	0.6055	NPC321340
Remote Similarity	0.6055	NPC323958
Remote Similarity	0.6055	NPC270957
Remote Similarity	0.6055	NPC119633
Remote Similarity	0.6055	NPC171698
Remote Similarity	0.6	NPC473442
Remote Similarity	0.6	NPC476176
Remote Similarity	0.6	NPC120167
Remote Similarity	0.6	NPC220379
Remote Similarity	0.598	NPC272359
Remote Similarity	0.5968	NPC124358
Remote Similarity	0.5968	NPC476498
Remote Similarity	0.5962	NPC212453
Remote Similarity	0.595	NPC46981
Remote Similarity	0.5943	NPC304194
Remote Similarity	0.5943	NPC261616
Remote Similarity	0.5935	NPC287764
Remote Similarity	0.5922	NPC478105
Remote Similarity	0.5909	NPC237286
Remote Similarity	0.5905	NPC471045
Remote Similarity	0.5888	NPC73515
Remote Similarity	0.5887	NPC34977
Remote Similarity	0.5887	NPC246399
Remote Similarity	0.5882	NPC476755
Remote Similarity	0.5873	NPC476499
Remote Similarity	0.5862	NPC296936
Remote Similarity	0.5849	NPC73013
Remote Similarity	0.5849	NPC477287
Remote Similarity	0.5849	NPC305835
Remote Similarity	0.5842	NPC127553
Remote Similarity	0.5842	NPC255050
Remote Similarity	0.584	NPC477291
Remote Similarity	0.5825	NPC477508
Remote Similarity	0.5825	NPC74639
Remote Similarity	0.582	NPC317534
Remote Similarity	0.5818	NPC75810
Remote Similarity	0.5812	NPC470591
Remote Similarity	0.5812	NPC210157
Remote Similarity	0.581	NPC171658
Remote Similarity	0.578	NPC473742
Remote Similarity	0.5763	NPC91604
Remote Similarity	0.5755	NPC243594
Remote Similarity	0.5755	NPC31031
Remote Similarity	0.575	NPC176012
Remote Similarity	0.5741	NPC190940
Remote Similarity	0.5741	NPC192456
Remote Similarity	0.5738	NPC195841
Remote Similarity	0.5738	NPC233256
Remote Similarity	0.5726	NPC95920
Remote Similarity	0.5726	NPC147835
Remote Similarity	0.5726	NPC85001
Remote Similarity	0.5726	NPC253645
Remote Similarity	0.5714	NPC25110
Remote Similarity	0.5714	NPC296686
Remote Similarity	0.5702	NPC77756
Remote Similarity	0.5701	NPC47808
Remote Similarity	0.5701	NPC90839
Remote Similarity	0.5688	NPC61107
Remote Similarity	0.5688	NPC477286
Remote Similarity	0.5688	NPC93630
Remote Similarity	0.5688	NPC286719
Remote Similarity	0.5688	NPC477284
Remote Similarity	0.5688	NPC289486
Remote Similarity	0.5676	NPC266651
Remote Similarity	0.5676	NPC98270
Remote Similarity	0.5674	NPC287885
Remote Similarity	0.5672	NPC94881
Remote Similarity	0.5672	NPC265275
Remote Similarity	0.5672	NPC48886
Remote Similarity	0.5667	NPC476838
Remote Similarity	0.5667	NPC476512
Remote Similarity	0.5667	NPC475574
Remote Similarity	0.5667	NPC476839
Remote Similarity	0.5667	NPC472081
Remote Similarity	0.5667	NPC108227
Remote Similarity	0.566	NPC84868
Remote Similarity	0.566	NPC471151
Remote Similarity	0.5648	NPC474714
Remote Similarity	0.5648	NPC475456
Remote Similarity	0.5645	NPC159367
Remote Similarity	0.5641	NPC57964
Remote Similarity	0.5641	NPC94582
Remote Similarity	0.5636	NPC477285
Remote Similarity	0.5636	NPC5280
Remote Similarity	0.5636	NPC111582
Remote Similarity	0.5631	NPC157422
Remote Similarity	0.5631	NPC100586
Remote Similarity	0.5631	NPC109457
Remote Similarity	0.5625	NPC168231
Remote Similarity	0.5625	NPC21781
Remote Similarity	0.562	NPC471083
Remote Similarity	0.562	NPC310138
Remote Similarity	0.562	NPC470029
Remote Similarity	0.562	NPC114700
Remote Similarity	0.562	NPC134967
Remote Similarity	0.5614	NPC472234
Remote Similarity	0.5614	NPC135005
Remote Similarity	0.5614	NPC472233
Remote Similarity	0.561	NPC258130
Remote Similarity	0.561	NPC55462
Remote Similarity	0.5606	NPC238323
Remote Similarity	0.5603	NPC473678
Remote Similarity	0.5603	NPC93027

Drug Structure

NPD7912 OpenBabel08211712032D 40 45 0 0 1 0 0 0 0 0999 V2000 5.2835 -4.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1065 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -2.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -2.4568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8513 -1.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7025 -0.9824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2552 -1.4739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7014 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2552 -2.4568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8513 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5538 -1.4739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1061 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7291 -3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -2.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 1.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 28 1 0 0 0 0 22 34 1 0 0 0 0 23 37 2 0 0 0 0 23 39 1 0 0 0 0 24 38 2 0 0 0 0 24 40 1 0 0 0 0 25 34 1 6 0 0 0 26 13 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 34 1 6 0 0 0 28 33 1 6 0 0 0 29 22 1 6 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 30 21 1 6 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 31 39 1 1 0 0 0 32 33 1 6 0 0 0 32 40 1 0 0 0 0 33 3 1 6 0 0 0 34 4 1 6 0 0 0 M CHG 1 36 1 M END $$$$

External Identifiers

TTD	DAP000354
DrugBank	DB01339
ChEMBL	CHEMBL1201219
IUPHAR/BPS	4002
PharmaGKB	PA164748865
KEGG Drug
PubChem CID	39765
ChEBI	9939
CAS Number	86029-43-8

Drug Properties

Molecular Weight	557.43
ALogP	-2.1076
MLogP	4.54
XLogP	6.777
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	55.84
RO5 Violation	1