NPASS drugs

Drug Information

Drug ID:	NPD7755
Drug Name:	Rocuronium
Molecular Formula:	C32H53N2O4
Canonical SMILES:	C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
Standard InCHI:	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
Standard InCHIKey:	YXRDKMPIGHSVRX-OOJCLDBCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7755

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	64
0.1-0.2	691
0.2-0.3	8256
0.3-0.4	11575
0.4-0.5	6706
0.5-0.6	3463
0.6-0.7	117
0.7-0.8	18
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	0.7287	NPC476497
Intermediate Similarity	0.7273	NPC474452
Intermediate Similarity	0.7236	NPC165396
Intermediate Similarity	0.7209	NPC476501
Intermediate Similarity	0.7203	NPC36497
Intermediate Similarity	0.719	NPC474459
Intermediate Similarity	0.7143	NPC470594
Intermediate Similarity	0.7143	NPC470593
Intermediate Similarity	0.7119	NPC212874
Intermediate Similarity	0.7107	NPC472313
Intermediate Similarity	0.7087	NPC476504
Intermediate Similarity	0.7054	NPC476503
Intermediate Similarity	0.7034	NPC241879
Intermediate Similarity	0.7	NPC267217
Intermediate Similarity	0.7	NPC83047
Intermediate Similarity	0.7	NPC48127
Intermediate Similarity	0.7	NPC46981
Intermediate Similarity	0.7	NPC8009
Remote Similarity	0.6957	NPC476903
Remote Similarity	0.6917	NPC86906
Remote Similarity	0.6911	NPC66862
Remote Similarity	0.6899	NPC472458
Remote Similarity	0.6875	NPC96080
Remote Similarity	0.6875	NPC208118
Remote Similarity	0.6875	NPC99905
Remote Similarity	0.687	NPC155985
Remote Similarity	0.6855	NPC80834
Remote Similarity	0.6855	NPC476498
Remote Similarity	0.6855	NPC469968
Remote Similarity	0.6842	NPC476967
Remote Similarity	0.6842	NPC309249
Remote Similarity	0.6838	NPC91604
Remote Similarity	0.6829	NPC139778
Remote Similarity	0.6829	NPC72753
Remote Similarity	0.6825	NPC476502
Remote Similarity	0.6822	NPC242692
Remote Similarity	0.6803	NPC470595
Remote Similarity	0.68	NPC478137
Remote Similarity	0.6746	NPC476499
Remote Similarity	0.6694	NPC470596
Remote Similarity	0.6693	NPC476955
Remote Similarity	0.6667	NPC312637
Remote Similarity	0.664	NPC79238
Remote Similarity	0.6613	NPC85001
Remote Similarity	0.6613	NPC147835
Remote Similarity	0.6613	NPC253645
Remote Similarity	0.6613	NPC95920
Remote Similarity	0.661	NPC292819
Remote Similarity	0.6589	NPC475887
Remote Similarity	0.6569	NPC262050
Remote Similarity	0.656	NPC287764
Remote Similarity	0.6555	NPC220111
Remote Similarity	0.6532	NPC159367
Remote Similarity	0.6529	NPC476755
Remote Similarity	0.6525	NPC289140
Remote Similarity	0.6519	NPC212106
Remote Similarity	0.6493	NPC237286
Remote Similarity	0.6471	NPC473537
Remote Similarity	0.6457	NPC124358
Remote Similarity	0.6423	NPC475239
Remote Similarity	0.6417	NPC475249
Remote Similarity	0.6417	NPC252564
Remote Similarity	0.6393	NPC176012
Remote Similarity	0.6371	NPC55462
Remote Similarity	0.637	NPC48886
Remote Similarity	0.637	NPC265275
Remote Similarity	0.637	NPC94881
Remote Similarity	0.6364	NPC201712
Remote Similarity	0.6357	NPC135431
Remote Similarity	0.6343	NPC473477
Remote Similarity	0.632	NPC25340
Remote Similarity	0.6312	NPC474210
Remote Similarity	0.6311	NPC475518
Remote Similarity	0.6308	NPC28280
Remote Similarity	0.6308	NPC209252
Remote Similarity	0.6308	NPC304646
Remote Similarity	0.6306	NPC109533
Remote Similarity	0.6303	NPC174117
Remote Similarity	0.6288	NPC475340
Remote Similarity	0.6279	NPC28224
Remote Similarity	0.626	NPC471083
Remote Similarity	0.623	NPC135799
Remote Similarity	0.6224	NPC287885
Remote Similarity	0.622	NPC473994
Remote Similarity	0.6202	NPC477291
Remote Similarity	0.6202	NPC56796
Remote Similarity	0.6198	NPC140300
Remote Similarity	0.6198	NPC474164
Remote Similarity	0.6195	NPC323180
Remote Similarity	0.6195	NPC5280
Remote Similarity	0.6194	NPC238323
Remote Similarity	0.619	NPC244982
Remote Similarity	0.619	NPC476756
Remote Similarity	0.6183	NPC470538
Remote Similarity	0.6174	NPC168231
Remote Similarity	0.6172	NPC472359
Remote Similarity	0.6172	NPC63511
Remote Similarity	0.616	NPC119329
Remote Similarity	0.6154	NPC323156
Remote Similarity	0.6154	NPC477963
Remote Similarity	0.6148	NPC478138
Remote Similarity	0.614	NPC175419
Remote Similarity	0.6129	NPC50815
Remote Similarity	0.6129	NPC470592
Remote Similarity	0.6121	NPC21035
Remote Similarity	0.6116	NPC299654
Remote Similarity	0.6116	NPC304899
Remote Similarity	0.6116	NPC253115
Remote Similarity	0.6115	NPC73644
Remote Similarity	0.6111	NPC233256
Remote Similarity	0.6111	NPC195841
Remote Similarity	0.6111	NPC258130
Remote Similarity	0.6094	NPC218602
Remote Similarity	0.6087	NPC317654
Remote Similarity	0.6087	NPC96010
Remote Similarity	0.608	NPC473254
Remote Similarity	0.608	NPC474583
Remote Similarity	0.6058	NPC296686
Remote Similarity	0.6045	NPC35037
Remote Similarity	0.6034	NPC321340
Remote Similarity	0.6034	NPC270957
Remote Similarity	0.6034	NPC119633
Remote Similarity	0.6034	NPC171698
Remote Similarity	0.6033	NPC272732
Remote Similarity	0.6033	NPC311164
Remote Similarity	0.6032	NPC477000
Remote Similarity	0.6032	NPC477001
Remote Similarity	0.6028	NPC25455
Remote Similarity	0.6028	NPC15249
Remote Similarity	0.6015	NPC221196
Remote Similarity	0.6015	NPC39485
Remote Similarity	0.6	NPC194750
Remote Similarity	0.6	NPC247060
Remote Similarity	0.6	NPC287638
Remote Similarity	0.6	NPC233274
Remote Similarity	0.5986	NPC122819
Remote Similarity	0.5984	NPC93179
Remote Similarity	0.5982	NPC220379
Remote Similarity	0.5971	NPC470537
Remote Similarity	0.5971	NPC280903
Remote Similarity	0.5968	NPC208358
Remote Similarity	0.5957	NPC478139
Remote Similarity	0.5948	NPC75810
Remote Similarity	0.5944	NPC147753
Remote Similarity	0.5944	NPC150057
Remote Similarity	0.5939	NPC475427
Remote Similarity	0.5935	NPC473555
Remote Similarity	0.5935	NPC278939
Remote Similarity	0.5935	NPC275839
Remote Similarity	0.5935	NPC471770
Remote Similarity	0.5932	NPC4309
Remote Similarity	0.5932	NPC160304
Remote Similarity	0.5929	NPC304194
Remote Similarity	0.5929	NPC478136
Remote Similarity	0.5929	NPC206735
Remote Similarity	0.592	NPC155974
Remote Similarity	0.5913	NPC111582
Remote Similarity	0.5913	NPC477285
Remote Similarity	0.5906	NPC44514
Remote Similarity	0.5897	NPC474970
Remote Similarity	0.5897	NPC323958
Remote Similarity	0.5893	NPC471045
Remote Similarity	0.5887	NPC157739
Remote Similarity	0.5877	NPC190940
Remote Similarity	0.5877	NPC73515
Remote Similarity	0.5868	NPC93027
Remote Similarity	0.5868	NPC287118
Remote Similarity	0.5868	NPC473690
Remote Similarity	0.5868	NPC471902
Remote Similarity	0.5865	NPC145501
Remote Similarity	0.5862	NPC297058
Remote Similarity	0.5862	NPC299963
Remote Similarity	0.5854	NPC156377
Remote Similarity	0.5852	NPC476952
Remote Similarity	0.585	NPC478140
Remote Similarity	0.5847	NPC33768
Remote Similarity	0.5841	NPC476176
Remote Similarity	0.5841	NPC305835
Remote Similarity	0.584	NPC128698
Remote Similarity	0.584	NPC239768
Remote Similarity	0.584	NPC108371
Remote Similarity	0.584	NPC317019
Remote Similarity	0.5833	NPC123252
Remote Similarity	0.5833	NPC194485
Remote Similarity	0.5833	NPC53890
Remote Similarity	0.5833	NPC219937
Remote Similarity	0.5827	NPC97336
Remote Similarity	0.5827	NPC265094
Remote Similarity	0.5826	NPC477286
Remote Similarity	0.5826	NPC472504
Remote Similarity	0.5826	NPC286719
Remote Similarity	0.5826	NPC296734
Remote Similarity	0.5814	NPC169375
Remote Similarity	0.5812	NPC191965
Remote Similarity	0.5812	NPC164424
Remote Similarity	0.5806	NPC231751
Remote Similarity	0.5804	NPC212453
Remote Similarity	0.5804	NPC475472
Remote Similarity	0.5804	NPC171658
Remote Similarity	0.5794	NPC295110

Drug Structure

NPD7755 OpenBabel08211712032D 39 44 0 0 1 0 0 0 0 0999 V2000 3.5330 2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -2.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8510 -1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7019 -0.9819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2536 -1.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7007 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2536 -2.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8510 0.4913 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 -2.5529 -1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1041 -0.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.4905 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7152 2.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -2.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4052 0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 1.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 22 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 21 32 1 0 0 0 0 22 35 2 0 0 0 0 22 38 1 0 0 0 0 23 32 1 1 0 0 0 24 9 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 32 1 1 0 0 0 26 31 1 1 0 0 0 27 21 1 1 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 20 1 1 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 36 1 6 0 0 0 30 31 1 1 0 0 0 30 38 1 0 0 0 0 31 3 1 1 0 0 0 32 4 1 1 0 0 0 36 39 1 0 0 0 0 M CHG 1 34 1 M END $$$$

External Identifiers

TTD	DAP000349
DrugBank	DB00728
ChEMBL	CHEMBL1201244
IUPHAR/BPS	4003
PharmaGKB	PA164754992
KEGG Drug	D00765
PubChem CID	441290
ChEBI	8884
CAS Number	143558-00-3

Drug Properties

Molecular Weight	529.40
ALogP	-0.8488
MLogP	4.32
XLogP	5.03
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	59
RO5 Violation	1