NPASS drugs

Drug Information

Drug ID:	NPD2996
Drug Name:	Metrizamide
Molecular Formula:	C18H22I3N3O8
Canonical SMILES:	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N=C(c1c(I)c(N=C(O)C)c(c(c1I)N(C(=O)C)C)I)O
Standard InCHI:	InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1
Standard InCHIKey:	DTZMSDADRKLCQE-RFMXWLSYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2996

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	154
0.1-0.2	967
0.2-0.3	6037
0.3-0.4	13044
0.4-0.5	8681
0.5-0.6	1928
0.6-0.7	78
0.7-0.8	1
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	0.758	NPC315224
Remote Similarity	0.6889	NPC129624
Remote Similarity	0.6578	NPC245741
Remote Similarity	0.6512	NPC254798
Remote Similarity	0.6508	NPC262725
Remote Similarity	0.6448	NPC83241
Remote Similarity	0.6421	NPC282092
Remote Similarity	0.6378	NPC95412
Remote Similarity	0.628	NPC469666
Remote Similarity	0.625	NPC291759
Remote Similarity	0.622	NPC319766
Remote Similarity	0.6209	NPC133470
Remote Similarity	0.6209	NPC191863
Remote Similarity	0.6209	NPC289776
Remote Similarity	0.6209	NPC476231
Remote Similarity	0.6198	NPC133591
Remote Similarity	0.6183	NPC328494
Remote Similarity	0.6178	NPC477159
Remote Similarity	0.6176	NPC287358
Remote Similarity	0.6175	NPC313757
Remote Similarity	0.6166	NPC38823
Remote Similarity	0.6166	NPC207033
Remote Similarity	0.6158	NPC39822
Remote Similarity	0.6149	NPC314186
Remote Similarity	0.6146	NPC315934
Remote Similarity	0.6146	NPC477392
Remote Similarity	0.6145	NPC471132
Remote Similarity	0.614	NPC476259
Remote Similarity	0.6131	NPC316282
Remote Similarity	0.6117	NPC13367
Remote Similarity	0.61	NPC472284
Remote Similarity	0.61	NPC102008
Remote Similarity	0.6099	NPC114806
Remote Similarity	0.6089	NPC39431
Remote Similarity	0.6087	NPC189116
Remote Similarity	0.608	NPC478039
Remote Similarity	0.6078	NPC14339
Remote Similarity	0.6067	NPC162104
Remote Similarity	0.6066	NPC143457
Remote Similarity	0.6066	NPC27904
Remote Similarity	0.6066	NPC320064
Remote Similarity	0.6059	NPC475598
Remote Similarity	0.6059	NPC273907
Remote Similarity	0.6059	NPC49577
Remote Similarity	0.6059	NPC293377
Remote Similarity	0.6059	NPC151706
Remote Similarity	0.6059	NPC76785
Remote Similarity	0.6059	NPC475318
Remote Similarity	0.6059	NPC9687
Remote Similarity	0.6059	NPC260045
Remote Similarity	0.6059	NPC79465
Remote Similarity	0.6059	NPC118099
Remote Similarity	0.6059	NPC476102
Remote Similarity	0.6059	NPC474787
Remote Similarity	0.6059	NPC474811
Remote Similarity	0.6059	NPC90194
Remote Similarity	0.6059	NPC474855
Remote Similarity	0.6057	NPC81026
Remote Similarity	0.6056	NPC476268
Remote Similarity	0.6054	NPC471130
Remote Similarity	0.605	NPC302548
Remote Similarity	0.605	NPC475559
Remote Similarity	0.6044	NPC24617
Remote Similarity	0.6043	NPC40234
Remote Similarity	0.6042	NPC475962
Remote Similarity	0.6036	NPC287401
Remote Similarity	0.6033	NPC471053
Remote Similarity	0.6033	NPC471051
Remote Similarity	0.6033	NPC471052
Remote Similarity	0.6033	NPC472117
Remote Similarity	0.6032	NPC477462
Remote Similarity	0.6032	NPC279871
Remote Similarity	0.6031	NPC477391
Remote Similarity	0.6031	NPC315542
Remote Similarity	0.602	NPC284706
Remote Similarity	0.6011	NPC473491
Remote Similarity	0.6	NPC266741
Remote Similarity	0.6	NPC308197
Remote Similarity	0.6	NPC50016
Remote Similarity	0.599	NPC166169
Remote Similarity	0.599	NPC471195
Remote Similarity	0.599	NPC471196
Remote Similarity	0.5989	NPC172937
Remote Similarity	0.5989	NPC94167
Remote Similarity	0.598	NPC311357
Remote Similarity	0.5979	NPC471048
Remote Similarity	0.5979	NPC471049
Remote Similarity	0.5979	NPC302235
Remote Similarity	0.5979	NPC471050
Remote Similarity	0.5979	NPC294951
Remote Similarity	0.5977	NPC176226
Remote Similarity	0.5976	NPC6975
Remote Similarity	0.5971	NPC472286
Remote Similarity	0.5971	NPC472287
Remote Similarity	0.5969	NPC473815
Remote Similarity	0.5968	NPC471124
Remote Similarity	0.5967	NPC244509
Remote Similarity	0.5966	NPC314358
Remote Similarity	0.5963	NPC244536
Remote Similarity	0.5954	NPC268841
Remote Similarity	0.5954	NPC163392
Remote Similarity	0.5954	NPC307357
Remote Similarity	0.5954	NPC46098
Remote Similarity	0.5954	NPC239762
Remote Similarity	0.5947	NPC476227
Remote Similarity	0.5947	NPC158277
Remote Similarity	0.5947	NPC471165
Remote Similarity	0.5946	NPC88970
Remote Similarity	0.5946	NPC35510
Remote Similarity	0.5946	NPC253667
Remote Similarity	0.5944	NPC262166
Remote Similarity	0.5943	NPC315283
Remote Similarity	0.5943	NPC314388
Remote Similarity	0.5938	NPC269750
Remote Similarity	0.5938	NPC194671
Remote Similarity	0.5936	NPC209463
Remote Similarity	0.5932	NPC135121
Remote Similarity	0.5926	NPC89831
Remote Similarity	0.5922	NPC475168
Remote Similarity	0.5922	NPC242000
Remote Similarity	0.5922	NPC7817
Remote Similarity	0.592	NPC472243
Remote Similarity	0.5915	NPC252878
Remote Similarity	0.5914	NPC292143
Remote Similarity	0.5914	NPC139506
Remote Similarity	0.5909	NPC201244
Remote Similarity	0.5909	NPC316008
Remote Similarity	0.5909	NPC477217
Remote Similarity	0.5909	NPC471680
Remote Similarity	0.5909	NPC313867
Remote Similarity	0.5907	NPC52831
Remote Similarity	0.5907	NPC325705
Remote Similarity	0.5906	NPC184437
Remote Similarity	0.5906	NPC248283
Remote Similarity	0.5904	NPC47667
Remote Similarity	0.5904	NPC66490
Remote Similarity	0.5902	NPC29285
Remote Similarity	0.5897	NPC470003
Remote Similarity	0.5895	NPC248670
Remote Similarity	0.5895	NPC273755
Remote Similarity	0.5893	NPC197680
Remote Similarity	0.5893	NPC259098
Remote Similarity	0.5892	NPC309531
Remote Similarity	0.5892	NPC472102
Remote Similarity	0.5886	NPC251439
Remote Similarity	0.5882	NPC472106
Remote Similarity	0.5879	NPC175726
Remote Similarity	0.5879	NPC46427
Remote Similarity	0.5879	NPC474082
Remote Similarity	0.5873	NPC196091
Remote Similarity	0.5873	NPC475204
Remote Similarity	0.5873	NPC475123
Remote Similarity	0.587	NPC244336
Remote Similarity	0.5866	NPC2501
Remote Similarity	0.5864	NPC26108
Remote Similarity	0.5864	NPC473354
Remote Similarity	0.586	NPC472120
Remote Similarity	0.586	NPC199737
Remote Similarity	0.586	NPC472101
Remote Similarity	0.5859	NPC75544
Remote Similarity	0.5858	NPC226662
Remote Similarity	0.5856	NPC473341
Remote Similarity	0.5856	NPC56685
Remote Similarity	0.5854	NPC471512
Remote Similarity	0.5854	NPC202521
Remote Similarity	0.5851	NPC278887
Remote Similarity	0.5851	NPC472114
Remote Similarity	0.5851	NPC300631
Remote Similarity	0.5851	NPC294516
Remote Similarity	0.5851	NPC107938
Remote Similarity	0.5851	NPC472115
Remote Similarity	0.5843	NPC471598
Remote Similarity	0.5843	NPC145113
Remote Similarity	0.5842	NPC473375
Remote Similarity	0.5842	NPC97100
Remote Similarity	0.5838	NPC127741
Remote Similarity	0.5838	NPC68865
Remote Similarity	0.5838	NPC471122
Remote Similarity	0.5833	NPC475607
Remote Similarity	0.5833	NPC317727
Remote Similarity	0.5829	NPC22689
Remote Similarity	0.5829	NPC163961
Remote Similarity	0.5829	NPC105055
Remote Similarity	0.5829	NPC473305
Remote Similarity	0.5824	NPC314098
Remote Similarity	0.5824	NPC130309
Remote Similarity	0.5824	NPC470902
Remote Similarity	0.5816	NPC471742
Remote Similarity	0.5815	NPC297145
Remote Similarity	0.5815	NPC197743
Remote Similarity	0.5813	NPC33742
Remote Similarity	0.5812	NPC137627
Remote Similarity	0.5812	NPC306804
Remote Similarity	0.5808	NPC474479
Remote Similarity	0.5806	NPC73655
Remote Similarity	0.5803	NPC474081
Remote Similarity	0.5801	NPC300443
Remote Similarity	0.58	NPC92803
Remote Similarity	0.5799	NPC477394
Remote Similarity	0.5799	NPC101372

Drug Structure

NPD2996 OpenBabel08211702562D 38 38 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 24 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 6 22 2 3 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 28 2 0 0 0 0 8 4 1 6 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 9 5 1 6 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 1 0 0 0 17 31 1 6 0 0 0 18 23 2 3 0 0 0 18 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01578
ChEMBL	CHEMBL1200889
IUPHAR/BPS
PharmaGKB	PA164742936
KEGG Drug
PubChem CID
ChEBI
CAS Number	31112-62-6

Drug Properties

Molecular Weight	788.85
ALogP	1.2541
MLogP	1.9
XLogP	0.3
HDA	11
HBD	6
Rotatable Bonds	22
TPSA	183.48
RO5 Violation	2