NPASS drugs

Drug Information

Drug ID:	NPD698
Drug Name:	Iodamide Meglumine
Molecular Formula:	C12H11I3N2O4.C7H17NO5
Canonical SMILES:	CC(=NCc1c(I)c(N=C(O)C)c(c(c1I)C(=O)O)I)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Standard InCHI:	InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Standard InCHIKey:	UYIPQECISAQMIU-WZTVWXICSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD698

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	114
0.1-0.2	960
0.2-0.3	4893
0.3-0.4	10748
0.4-0.5	11967
0.5-0.6	2071
0.6-0.7	130
0.7-0.8	6
0.8-0.85	1
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	0.837	NPC315224
Intermediate Similarity	0.7879	NPC205946
Intermediate Similarity	0.7481	NPC229353
Intermediate Similarity	0.7329	NPC323798
Intermediate Similarity	0.7214	NPC314098
Intermediate Similarity	0.7114	NPC259678
Intermediate Similarity	0.7111	NPC150323
Remote Similarity	0.6986	NPC181527
Remote Similarity	0.6954	NPC315829
Remote Similarity	0.6929	NPC314278
Remote Similarity	0.6887	NPC478039
Remote Similarity	0.6861	NPC130931
Remote Similarity	0.6828	NPC253476
Remote Similarity	0.6803	NPC159722
Remote Similarity	0.6786	NPC317758
Remote Similarity	0.673	NPC27904
Remote Similarity	0.6711	NPC472243
Remote Similarity	0.6687	NPC475983
Remote Similarity	0.6667	NPC43477
Remote Similarity	0.6644	NPC319645
Remote Similarity	0.6623	NPC472241
Remote Similarity	0.6601	NPC472242
Remote Similarity	0.66	NPC242933
Remote Similarity	0.6577	NPC316574
Remote Similarity	0.6549	NPC226794
Remote Similarity	0.6543	NPC189116
Remote Similarity	0.6491	NPC471742
Remote Similarity	0.649	NPC181526
Remote Similarity	0.649	NPC314252
Remote Similarity	0.6483	NPC150863
Remote Similarity	0.6467	NPC287358
Remote Similarity	0.6429	NPC314186
Remote Similarity	0.6429	NPC319950
Remote Similarity	0.6391	NPC315631
Remote Similarity	0.6389	NPC472244
Remote Similarity	0.6389	NPC470343
Remote Similarity	0.638	NPC199737
Remote Similarity	0.637	NPC122235
Remote Similarity	0.6357	NPC12730
Remote Similarity	0.6357	NPC228435
Remote Similarity	0.6337	NPC470317
Remote Similarity	0.6333	NPC173295
Remote Similarity	0.6329	NPC241392
Remote Similarity	0.6327	NPC280807
Remote Similarity	0.6327	NPC314431
Remote Similarity	0.6327	NPC472245
Remote Similarity	0.6301	NPC307437
Remote Similarity	0.6301	NPC58827
Remote Similarity	0.6301	NPC72473
Remote Similarity	0.6299	NPC13696
Remote Similarity	0.6296	NPC211525
Remote Similarity	0.6296	NPC153694
Remote Similarity	0.6294	NPC27581
Remote Similarity	0.6284	NPC316746
Remote Similarity	0.6276	NPC474926
Remote Similarity	0.6276	NPC4974
Remote Similarity	0.6265	NPC278887
Remote Similarity	0.6264	NPC132751
Remote Similarity	0.6257	NPC256268
Remote Similarity	0.6234	NPC316202
Remote Similarity	0.6231	NPC217621
Remote Similarity	0.6229	NPC288854
Remote Similarity	0.6224	NPC56634
Remote Similarity	0.6215	NPC313293
Remote Similarity	0.6212	NPC164859
Remote Similarity	0.6202	NPC253423
Remote Similarity	0.6199	NPC219848
Remote Similarity	0.6194	NPC301702
Remote Similarity	0.619	NPC471778
Remote Similarity	0.619	NPC476353
Remote Similarity	0.6168	NPC182131
Remote Similarity	0.6159	NPC148468
Remote Similarity	0.6159	NPC63210
Remote Similarity	0.6159	NPC310403
Remote Similarity	0.6159	NPC263709
Remote Similarity	0.6159	NPC97380
Remote Similarity	0.6159	NPC243673
Remote Similarity	0.6154	NPC474814
Remote Similarity	0.6154	NPC314287
Remote Similarity	0.6154	NPC229242
Remote Similarity	0.6154	NPC112336
Remote Similarity	0.6154	NPC478040
Remote Similarity	0.6149	NPC296712
Remote Similarity	0.6149	NPC243058
Remote Similarity	0.6144	NPC43218
Remote Similarity	0.6136	NPC25458
Remote Similarity	0.6136	NPC304873
Remote Similarity	0.6127	NPC142638
Remote Similarity	0.6127	NPC317784
Remote Similarity	0.6124	NPC61944
Remote Similarity	0.6114	NPC203635
Remote Similarity	0.6111	NPC62765
Remote Similarity	0.6108	NPC471130
Remote Similarity	0.6104	NPC471316
Remote Similarity	0.6102	NPC473815
Remote Similarity	0.609	NPC471317
Remote Similarity	0.6089	NPC70340
Remote Similarity	0.6084	NPC88970
Remote Similarity	0.6082	NPC303225
Remote Similarity	0.6082	NPC95412
Remote Similarity	0.6071	NPC470550
Remote Similarity	0.6071	NPC41717
Remote Similarity	0.6071	NPC205652
Remote Similarity	0.6069	NPC142577
Remote Similarity	0.6062	NPC237649
Remote Similarity	0.6062	NPC300596
Remote Similarity	0.6047	NPC471743
Remote Similarity	0.6047	NPC84347
Remote Similarity	0.6045	NPC90415
Remote Similarity	0.6044	NPC108847
Remote Similarity	0.6043	NPC474584
Remote Similarity	0.6042	NPC80150
Remote Similarity	0.6042	NPC478016
Remote Similarity	0.6042	NPC478014
Remote Similarity	0.6042	NPC478015
Remote Similarity	0.6042	NPC190663
Remote Similarity	0.6039	NPC236795
Remote Similarity	0.6039	NPC122553
Remote Similarity	0.6038	NPC470579
Remote Similarity	0.6034	NPC475685
Remote Similarity	0.6029	NPC37584
Remote Similarity	0.6027	NPC2982
Remote Similarity	0.6024	NPC322644
Remote Similarity	0.6023	NPC315934
Remote Similarity	0.6023	NPC477392
Remote Similarity	0.6015	NPC284477
Remote Similarity	0.6014	NPC322433
Remote Similarity	0.6012	NPC470069
Remote Similarity	0.6012	NPC52059
Remote Similarity	0.6	NPC325651
Remote Similarity	0.6	NPC254798
Remote Similarity	0.6	NPC478147
Remote Similarity	0.6	NPC476198
Remote Similarity	0.6	NPC3371
Remote Similarity	0.6	NPC477432
Remote Similarity	0.6	NPC105899
Remote Similarity	0.6	NPC475962
Remote Similarity	0.5989	NPC477391
Remote Similarity	0.5988	NPC476231
Remote Similarity	0.5987	NPC244866
Remote Similarity	0.5986	NPC147957
Remote Similarity	0.5985	NPC318327
Remote Similarity	0.5977	NPC474815
Remote Similarity	0.5976	NPC161827
Remote Similarity	0.5973	NPC210950
Remote Similarity	0.5973	NPC199738
Remote Similarity	0.5972	NPC239697
Remote Similarity	0.5971	NPC66208
Remote Similarity	0.5971	NPC329011
Remote Similarity	0.597	NPC255676
Remote Similarity	0.597	NPC178681
Remote Similarity	0.597	NPC202613
Remote Similarity	0.5965	NPC83241
Remote Similarity	0.5959	NPC474862
Remote Similarity	0.5959	NPC160493
Remote Similarity	0.5956	NPC327481
Remote Similarity	0.5955	NPC194040
Remote Similarity	0.5944	NPC83111
Remote Similarity	0.5941	NPC470971
Remote Similarity	0.594	NPC282895
Remote Similarity	0.5933	NPC259098
Remote Similarity	0.5933	NPC197680
Remote Similarity	0.5933	NPC101372
Remote Similarity	0.5926	NPC144691
Remote Similarity	0.5921	NPC313466
Remote Similarity	0.592	NPC9475
Remote Similarity	0.5915	NPC197470
Remote Similarity	0.5912	NPC249811
Remote Similarity	0.5903	NPC310467
Remote Similarity	0.5899	NPC319579
Remote Similarity	0.5897	NPC238412
Remote Similarity	0.5896	NPC318154
Remote Similarity	0.5896	NPC475594
Remote Similarity	0.5893	NPC253667
Remote Similarity	0.5893	NPC35510
Remote Similarity	0.5889	NPC183805
Remote Similarity	0.5887	NPC211421
Remote Similarity	0.5886	NPC67659
Remote Similarity	0.5882	NPC328070
Remote Similarity	0.5878	NPC285394
Remote Similarity	0.5876	NPC471741
Remote Similarity	0.5873	NPC314648
Remote Similarity	0.5871	NPC159589
Remote Similarity	0.587	NPC85493
Remote Similarity	0.5862	NPC8467
Remote Similarity	0.5862	NPC475607
Remote Similarity	0.5846	NPC261181
Remote Similarity	0.5845	NPC186933
Remote Similarity	0.5845	NPC476357
Remote Similarity	0.5843	NPC207851
Remote Similarity	0.5839	NPC191215
Remote Similarity	0.5839	NPC274089
Remote Similarity	0.5839	NPC325013
Remote Similarity	0.5838	NPC298851
Remote Similarity	0.5838	NPC210415
Remote Similarity	0.5838	NPC21752
Remote Similarity	0.5838	NPC276993
Remote Similarity	0.5838	NPC181138
Remote Similarity	0.5838	NPC293255
Remote Similarity	0.5838	NPC191310

Drug Structure

NPD698 OpenBabel08201723412D 43 42 0 0 1 0 0 0 0 0999 V2000 5.6962 -7.0000 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 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 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 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0263 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.5000 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 6 1 0 0 0 0 3 16 1 0 0 0 0 4 16 2 3 0 0 0 4 18 1 0 0 0 0 5 17 2 3 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 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 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 23 1 1 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 24 1 1 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 6 0 0 0 28 34 1 1 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	627.79
ALogP	3.6645
MLogP	1.79
XLogP	3.375
HDA	6
HBD	3
Rotatable Bonds	12
TPSA	102.48
RO5 Violation	0