NPASS drugs

Drug Information

Drug ID:	NPD12
Drug Name:	Calcium Metrizoate
Molecular Formula:	2C12H11I3N2O4.Ca
Canonical SMILES:	CC(=Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I)O.[O-]C(=Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)[O-])I)C.[Ca+2]
Standard InCHI:	InChI=1S/2C12H11I3N2O4.Ca/c21-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h21-3H3,(H,16,18)(H,20,21);/q;;+2/p-2
Standard InCHIKey:	PPUUBZDQNSSJDN-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD12

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	145
0.1-0.2	1443
0.2-0.3	7596
0.3-0.4	11584
0.4-0.5	8373
0.5-0.6	1634
0.6-0.7	110
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC315224
Intermediate Similarity	0.731	NPC314098
Intermediate Similarity	0.7143	NPC27904
Intermediate Similarity	0.7083	NPC205946
Intermediate Similarity	0.7047	NPC253476
Remote Similarity	0.695	NPC229353
Remote Similarity	0.6928	NPC242933
Remote Similarity	0.6883	NPC43477
Remote Similarity	0.6879	NPC478039
Remote Similarity	0.6859	NPC323798
Remote Similarity	0.6848	NPC189116
Remote Similarity	0.6818	NPC472243
Remote Similarity	0.6766	NPC182131
Remote Similarity	0.6707	NPC471130
Remote Similarity	0.6688	NPC287358
Remote Similarity	0.6687	NPC88970
Remote Similarity	0.6687	NPC199737
Remote Similarity	0.6624	NPC472241
Remote Similarity	0.6604	NPC472242
Remote Similarity	0.66	NPC150863
Remote Similarity	0.6562	NPC259678
Remote Similarity	0.6558	NPC173295
Remote Similarity	0.6541	NPC314186
Remote Similarity	0.6538	NPC181527
Remote Similarity	0.651	NPC472244
Remote Similarity	0.651	NPC470343
Remote Similarity	0.6497	NPC471742
Remote Similarity	0.648	NPC473815
Remote Similarity	0.6474	NPC122553
Remote Similarity	0.6457	NPC256268
Remote Similarity	0.6453	NPC112336
Remote Similarity	0.6453	NPC474814
Remote Similarity	0.6447	NPC314431
Remote Similarity	0.6447	NPC280807
Remote Similarity	0.6447	NPC472245
Remote Similarity	0.642	NPC475685
Remote Similarity	0.64	NPC219848
Remote Similarity	0.64	NPC14849
Remote Similarity	0.6395	NPC471778
Remote Similarity	0.6395	NPC150323
Remote Similarity	0.6395	NPC130931
Remote Similarity	0.6392	NPC315051
Remote Similarity	0.6379	NPC248862
Remote Similarity	0.6379	NPC475594
Remote Similarity	0.6369	NPC159722
Remote Similarity	0.6358	NPC250476
Remote Similarity	0.6348	NPC243058
Remote Similarity	0.6343	NPC471743
Remote Similarity	0.6343	NPC475607
Remote Similarity	0.6319	NPC254798
Remote Similarity	0.6319	NPC315829
Remote Similarity	0.6313	NPC203635
Remote Similarity	0.6307	NPC474081
Remote Similarity	0.6299	NPC231382
Remote Similarity	0.629	NPC316282
Remote Similarity	0.6286	NPC470548
Remote Similarity	0.6286	NPC328611
Remote Similarity	0.628	NPC300596
Remote Similarity	0.628	NPC237649
Remote Similarity	0.6279	NPC41717
Remote Similarity	0.6273	NPC308197
Remote Similarity	0.6271	NPC474815
Remote Similarity	0.6271	NPC147298
Remote Similarity	0.6271	NPC131450
Remote Similarity	0.6271	NPC182057
Remote Similarity	0.6257	NPC470317
Remote Similarity	0.625	NPC322433
Remote Similarity	0.625	NPC314278
Remote Similarity	0.6243	NPC90415
Remote Similarity	0.6242	NPC144691
Remote Similarity	0.6235	NPC322644
Remote Similarity	0.6226	NPC319645
Remote Similarity	0.6199	NPC475983
Remote Similarity	0.6188	NPC311282
Remote Similarity	0.618	NPC474041
Remote Similarity	0.618	NPC475761
Remote Similarity	0.6175	NPC183805
Remote Similarity	0.6173	NPC478040
Remote Similarity	0.6164	NPC316574
Remote Similarity	0.6141	NPC471196
Remote Similarity	0.6141	NPC313293
Remote Similarity	0.6141	NPC471195
Remote Similarity	0.6139	NPC300299
Remote Similarity	0.6131	NPC471132
Remote Similarity	0.6125	NPC238412
Remote Similarity	0.6118	NPC226794
Remote Similarity	0.6111	NPC270301
Remote Similarity	0.6108	NPC92803
Remote Similarity	0.6105	NPC476231
Remote Similarity	0.6102	NPC303225
Remote Similarity	0.6087	NPC314252
Remote Similarity	0.6087	NPC181526
Remote Similarity	0.6087	NPC18890
Remote Similarity	0.6084	NPC242000
Remote Similarity	0.6082	NPC154478
Remote Similarity	0.608	NPC318183
Remote Similarity	0.608	NPC355
Remote Similarity	0.6076	NPC184437
Remote Similarity	0.6065	NPC469666
Remote Similarity	0.6064	NPC472540
Remote Similarity	0.6064	NPC470787
Remote Similarity	0.6064	NPC472539
Remote Similarity	0.6061	NPC146370
Remote Similarity	0.6059	NPC84317
Remote Similarity	0.6051	NPC207428
Remote Similarity	0.6049	NPC85443
Remote Similarity	0.6034	NPC471124
Remote Similarity	0.6034	NPC315631
Remote Similarity	0.6032	NPC472542
Remote Similarity	0.6032	NPC472541
Remote Similarity	0.6027	NPC57051
Remote Similarity	0.6026	NPC56634
Remote Similarity	0.6013	NPC317758
Remote Similarity	0.6012	NPC253667
Remote Similarity	0.6012	NPC35510
Remote Similarity	0.599	NPC471944
Remote Similarity	0.5989	NPC292265
Remote Similarity	0.5988	NPC36495
Remote Similarity	0.5988	NPC471122
Remote Similarity	0.5978	NPC150308
Remote Similarity	0.5978	NPC194040
Remote Similarity	0.5978	NPC129624
Remote Similarity	0.5977	NPC204867
Remote Similarity	0.5977	NPC139506
Remote Similarity	0.5977	NPC292143
Remote Similarity	0.5975	NPC316104
Remote Similarity	0.5975	NPC162417
Remote Similarity	0.5966	NPC470971
Remote Similarity	0.5964	NPC324445
Remote Similarity	0.5962	NPC122235
Remote Similarity	0.5957	NPC45850
Remote Similarity	0.5949	NPC476687
Remote Similarity	0.5949	NPC476685
Remote Similarity	0.5949	NPC476689
Remote Similarity	0.5946	NPC278434
Remote Similarity	0.5939	NPC81026
Remote Similarity	0.593	NPC211525
Remote Similarity	0.593	NPC153694
Remote Similarity	0.5928	NPC13470
Remote Similarity	0.5928	NPC295548
Remote Similarity	0.5926	NPC83214
Remote Similarity	0.5926	NPC114310
Remote Similarity	0.5924	NPC322621
Remote Similarity	0.5924	NPC226662
Remote Similarity	0.5924	NPC194562
Remote Similarity	0.592	NPC289776
Remote Similarity	0.592	NPC191863
Remote Similarity	0.592	NPC133470
Remote Similarity	0.5918	NPC35850
Remote Similarity	0.5918	NPC276949
Remote Similarity	0.5917	NPC314223
Remote Similarity	0.5915	NPC476198
Remote Similarity	0.5912	NPC67659
Remote Similarity	0.5896	NPC301163
Remote Similarity	0.5894	NPC319950
Remote Similarity	0.5894	NPC226143
Remote Similarity	0.5894	NPC291962
Remote Similarity	0.5894	NPC177684
Remote Similarity	0.589	NPC204156
Remote Similarity	0.5889	NPC84347
Remote Similarity	0.5886	NPC313757
Remote Similarity	0.5882	NPC39431
Remote Similarity	0.5879	NPC266741
Remote Similarity	0.5878	NPC33742
Remote Similarity	0.5871	NPC474926
Remote Similarity	0.587	NPC207851
Remote Similarity	0.5867	NPC225400
Remote Similarity	0.5862	NPC201424
Remote Similarity	0.5862	NPC315368
Remote Similarity	0.5858	NPC241392
Remote Similarity	0.5855	NPC161956
Remote Similarity	0.5855	NPC27833
Remote Similarity	0.5855	NPC112373
Remote Similarity	0.5855	NPC258531
Remote Similarity	0.5847	NPC116096
Remote Similarity	0.5838	NPC282103
Remote Similarity	0.5838	NPC470786
Remote Similarity	0.5838	NPC472538
Remote Similarity	0.5838	NPC471155
Remote Similarity	0.5829	NPC472117
Remote Similarity	0.5823	NPC187231
Remote Similarity	0.5821	NPC471741
Remote Similarity	0.5819	NPC472114
Remote Similarity	0.5819	NPC472115
Remote Similarity	0.5819	NPC278887
Remote Similarity	0.5817	NPC257490
Remote Similarity	0.5816	NPC314648
Remote Similarity	0.581	NPC302647
Remote Similarity	0.5808	NPC270241
Remote Similarity	0.5808	NPC311658
Remote Similarity	0.5805	NPC148468
Remote Similarity	0.5805	NPC243673
Remote Similarity	0.5805	NPC97380
Remote Similarity	0.5805	NPC63210
Remote Similarity	0.5805	NPC263709
Remote Similarity	0.5805	NPC310403
Remote Similarity	0.5796	NPC307437
Remote Similarity	0.5796	NPC72473
Remote Similarity	0.5796	NPC58827
Remote Similarity	0.5793	NPC207554

Drug Structure

NPD12 OpenBabel08201723022D 45 44 0 0 0 0 0 0 0 0999 V2000 8.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -6.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -1.6770 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 0.5000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 4 16 2 3 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 19 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 38 1 0 0 0 0 25 37 2 3 0 0 0 25 39 1 0 0 0 0 26 38 1 0 0 0 0 26 40 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 31 2 0 0 0 0 30 32 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 33 41 2 0 0 0 0 33 42 1 0 0 0 0 39 44 1 0 0 0 0 42 45 1 0 0 0 0 M CHG 3 18 -1 21 -1 43 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	627.79
ALogP	3.4262
MLogP	1.79
XLogP	3.156
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	90.2
RO5 Violation	0