NPASS drugs

Drug Information

Drug ID:	NPD732
Drug Name:	Iopodic acid
Molecular Formula:	C12H13I3N2O2
Canonical SMILES:	OC(=O)CCc1c(I)cc(c(c1I)N=CN(C)C)I
Standard InCHI:	InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)
Standard InCHIKey:	YQNFBOJPTAXAKV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD732

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	86
0.1-0.2	761
0.2-0.3	4783
0.3-0.4	15502
0.4-0.5	8137
0.5-0.6	1449
0.6-0.7	169
0.7-0.8	3
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	0.7241	NPC12730
Intermediate Similarity	0.7059	NPC164859
Intermediate Similarity	0.705	NPC315224
Remote Similarity	0.697	NPC317758
Remote Similarity	0.6942	NPC476198
Remote Similarity	0.6917	NPC471317
Remote Similarity	0.6917	NPC205946
Remote Similarity	0.6864	NPC322598
Remote Similarity	0.6803	NPC67043
Remote Similarity	0.6791	NPC474926
Remote Similarity	0.6788	NPC314098
Remote Similarity	0.678	NPC293628
Remote Similarity	0.678	NPC10781
Remote Similarity	0.678	NPC122493
Remote Similarity	0.6769	NPC229353
Remote Similarity	0.6748	NPC327481
Remote Similarity	0.6738	NPC287358
Remote Similarity	0.6693	NPC474584
Remote Similarity	0.6691	NPC58827
Remote Similarity	0.6691	NPC307437
Remote Similarity	0.6691	NPC72473
Remote Similarity	0.6667	NPC319579
Remote Similarity	0.6639	NPC324569
Remote Similarity	0.6618	NPC477937
Remote Similarity	0.6617	NPC56634
Remote Similarity	0.6614	NPC329011
Remote Similarity	0.6594	NPC314431
Remote Similarity	0.6581	NPC323164
Remote Similarity	0.6552	NPC78154
Remote Similarity	0.6545	NPC127343
Remote Similarity	0.6544	NPC472244
Remote Similarity	0.6544	NPC470343
Remote Similarity	0.6538	NPC197470
Remote Similarity	0.6525	NPC476483
Remote Similarity	0.6525	NPC253476
Remote Similarity	0.6512	NPC35850
Remote Similarity	0.6512	NPC276949
Remote Similarity	0.6504	NPC178681
Remote Similarity	0.6504	NPC202613
Remote Similarity	0.6475	NPC477432
Remote Similarity	0.6466	NPC470877
Remote Similarity	0.6462	NPC33742
Remote Similarity	0.6439	NPC169328
Remote Similarity	0.6429	NPC316746
Remote Similarity	0.6418	NPC150323
Remote Similarity	0.6418	NPC130931
Remote Similarity	0.6414	NPC472243
Remote Similarity	0.641	NPC159178
Remote Similarity	0.641	NPC209764
Remote Similarity	0.641	NPC78041
Remote Similarity	0.641	NPC141139
Remote Similarity	0.641	NPC471307
Remote Similarity	0.641	NPC74936
Remote Similarity	0.641	NPC121872
Remote Similarity	0.6403	NPC150863
Remote Similarity	0.6391	NPC310467
Remote Similarity	0.6379	NPC325441
Remote Similarity	0.6376	NPC478039
Remote Similarity	0.6372	NPC44830
Remote Similarity	0.6372	NPC285773
Remote Similarity	0.6351	NPC323798
Remote Similarity	0.6336	NPC471318
Remote Similarity	0.6336	NPC470550
Remote Similarity	0.6336	NPC205652
Remote Similarity	0.6296	NPC478016
Remote Similarity	0.6296	NPC478014
Remote Similarity	0.6296	NPC478015
Remote Similarity	0.6293	NPC322387
Remote Similarity	0.6284	NPC314287
Remote Similarity	0.6276	NPC132636
Remote Similarity	0.6271	NPC258627
Remote Similarity	0.6269	NPC317784
Remote Similarity	0.6269	NPC142638
Remote Similarity	0.6267	NPC470579
Remote Similarity	0.6267	NPC259678
Remote Similarity	0.6261	NPC95965
Remote Similarity	0.626	NPC57051
Remote Similarity	0.6259	NPC322433
Remote Similarity	0.6259	NPC316202
Remote Similarity	0.625	NPC471309
Remote Similarity	0.625	NPC300299
Remote Similarity	0.625	NPC314835
Remote Similarity	0.6242	NPC314186
Remote Similarity	0.6242	NPC27904
Remote Similarity	0.6241	NPC147957
Remote Similarity	0.6241	NPC226662
Remote Similarity	0.6241	NPC472245
Remote Similarity	0.6241	NPC280807
Remote Similarity	0.6239	NPC329064
Remote Similarity	0.6233	NPC319645
Remote Similarity	0.6233	NPC181527
Remote Similarity	0.6232	NPC226794
Remote Similarity	0.6222	NPC319950
Remote Similarity	0.6222	NPC226143
Remote Similarity	0.6218	NPC153694
Remote Similarity	0.6218	NPC211525
Remote Similarity	0.6218	NPC226438
Remote Similarity	0.6216	NPC472241
Remote Similarity	0.6198	NPC303045
Remote Similarity	0.6198	NPC161972
Remote Similarity	0.619	NPC315051
Remote Similarity	0.6178	NPC263709
Remote Similarity	0.6178	NPC148468
Remote Similarity	0.6178	NPC243673
Remote Similarity	0.6178	NPC97380
Remote Similarity	0.6178	NPC63210
Remote Similarity	0.6178	NPC310403
Remote Similarity	0.6176	NPC190663
Remote Similarity	0.6176	NPC80150
Remote Similarity	0.6172	NPC172170
Remote Similarity	0.617	NPC101372
Remote Similarity	0.6164	NPC122553
Remote Similarity	0.6159	NPC35996
Remote Similarity	0.6154	NPC207428
Remote Similarity	0.6149	NPC43477
Remote Similarity	0.6148	NPC471320
Remote Similarity	0.6148	NPC237420
Remote Similarity	0.6148	NPC471319
Remote Similarity	0.6148	NPC314992
Remote Similarity	0.6148	NPC25565
Remote Similarity	0.6143	NPC314278
Remote Similarity	0.6138	NPC173295
Remote Similarity	0.6134	NPC274455
Remote Similarity	0.6134	NPC70940
Remote Similarity	0.6134	NPC86670
Remote Similarity	0.6119	NPC2265
Remote Similarity	0.6103	NPC239697
Remote Similarity	0.6103	NPC177684
Remote Similarity	0.6103	NPC291962
Remote Similarity	0.6098	NPC475439
Remote Similarity	0.6098	NPC473501
Remote Similarity	0.6094	NPC274089
Remote Similarity	0.6094	NPC191215
Remote Similarity	0.6093	NPC472242
Remote Similarity	0.609	NPC473297
Remote Similarity	0.6087	NPC27581
Remote Similarity	0.6087	NPC160493
Remote Similarity	0.6087	NPC142577
Remote Similarity	0.6087	NPC15839
Remote Similarity	0.6087	NPC288903
Remote Similarity	0.6083	NPC86987
Remote Similarity	0.6077	NPC158854
Remote Similarity	0.6074	NPC470545
Remote Similarity	0.6071	NPC47667
Remote Similarity	0.6071	NPC4974
Remote Similarity	0.6062	NPC189116
Remote Similarity	0.6058	NPC161956
Remote Similarity	0.6058	NPC112373
Remote Similarity	0.6058	NPC258531
Remote Similarity	0.6056	NPC122235
Remote Similarity	0.6054	NPC159722
Remote Similarity	0.6053	NPC324445
Remote Similarity	0.6053	NPC307456
Remote Similarity	0.6051	NPC84317
Remote Similarity	0.6047	NPC37584
Remote Similarity	0.6043	NPC328683
Remote Similarity	0.6043	NPC283130
Remote Similarity	0.6031	NPC313981
Remote Similarity	0.6029	NPC470546
Remote Similarity	0.6028	NPC124776
Remote Similarity	0.6025	NPC52059
Remote Similarity	0.6025	NPC470069
Remote Similarity	0.6017	NPC471638
Remote Similarity	0.6014	NPC257490
Remote Similarity	0.6013	NPC315829
Remote Similarity	0.6013	NPC254798
Remote Similarity	0.6	NPC164802
Remote Similarity	0.6	NPC316108
Remote Similarity	0.6	NPC470544
Remote Similarity	0.6	NPC285926
Remote Similarity	0.6	NPC315276
Remote Similarity	0.6	NPC14672
Remote Similarity	0.5988	NPC278887
Remote Similarity	0.5987	NPC161827
Remote Similarity	0.5984	NPC474430
Remote Similarity	0.5984	NPC71140
Remote Similarity	0.5983	NPC294134
Remote Similarity	0.5975	NPC154478
Remote Similarity	0.5975	NPC36495
Remote Similarity	0.5973	NPC242933
Remote Similarity	0.5971	NPC213126
Remote Similarity	0.5971	NPC84281
Remote Similarity	0.5971	NPC317474
Remote Similarity	0.5971	NPC169485
Remote Similarity	0.5971	NPC291027
Remote Similarity	0.5969	NPC45033
Remote Similarity	0.5968	NPC311242
Remote Similarity	0.5963	NPC113056
Remote Similarity	0.5963	NPC138293
Remote Similarity	0.5959	NPC243404
Remote Similarity	0.5957	NPC101719
Remote Similarity	0.595	NPC317645
Remote Similarity	0.595	NPC245259
Remote Similarity	0.5949	NPC63370
Remote Similarity	0.5949	NPC36836
Remote Similarity	0.5946	NPC316574
Remote Similarity	0.5942	NPC200964
Remote Similarity	0.5938	NPC474058
Remote Similarity	0.5935	NPC58674
Remote Similarity	0.5935	NPC108339

Drug Structure

External Identifiers

TTD
DrugBank	DB09333
ChEMBL	CHEMBL3306201
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	5587-89-3

Drug Properties

Molecular Weight	597.81
ALogP	3.7768
MLogP	2.01
XLogP	4.497
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	52.9
RO5 Violation	0