NPASS drugs

Drug Information

Drug ID:	NPD14
Drug Name:	Ipodate Calcium
Molecular Formula:	2C12H13I3N2O2.Ca
Canonical SMILES:	[O-]C(=O)CCc1c(I)cc(c(c1I)/N=C/N(C)C)I.[O-]C(=O)CCc1c(I)cc(c(c1I)/N=C/N(C)C)I.[Ca+2]
Standard InCHI:	InChI=1S/2C12H13I3N2O2.Ca/c21-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h25-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;
Standard InCHIKey:	HVZGHKKROPCBDE-HZIJXFFPSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD14

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	97
0.1-0.2	1088
0.2-0.3	6402
0.3-0.4	15329
0.4-0.5	6574
0.5-0.6	1280
0.6-0.7	118
0.7-0.8	2
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	0.7119	NPC476198
Intermediate Similarity	0.7043	NPC322598
Remote Similarity	0.6983	NPC12730
Remote Similarity	0.6835	NPC315224
Remote Similarity	0.6807	NPC164859
Remote Similarity	0.6742	NPC317758
Remote Similarity	0.6692	NPC205946
Remote Similarity	0.6667	NPC471317
Remote Similarity	0.6569	NPC314098
Remote Similarity	0.6567	NPC474926
Remote Similarity	0.6557	NPC67043
Remote Similarity	0.6538	NPC229353
Remote Similarity	0.6525	NPC293628
Remote Similarity	0.6525	NPC287358
Remote Similarity	0.6525	NPC10781
Remote Similarity	0.6525	NPC122493
Remote Similarity	0.6504	NPC327481
Remote Similarity	0.6471	NPC58827
Remote Similarity	0.6471	NPC72473
Remote Similarity	0.6471	NPC307437
Remote Similarity	0.6457	NPC474584
Remote Similarity	0.6444	NPC470343
Remote Similarity	0.6444	NPC472244
Remote Similarity	0.6435	NPC78154
Remote Similarity	0.6429	NPC319579
Remote Similarity	0.6406	NPC57051
Remote Similarity	0.6397	NPC477937
Remote Similarity	0.6391	NPC56634
Remote Similarity	0.6387	NPC324569
Remote Similarity	0.6383	NPC300299
Remote Similarity	0.6378	NPC329011
Remote Similarity	0.6377	NPC314431
Remote Similarity	0.637	NPC226794
Remote Similarity	0.6364	NPC319645
Remote Similarity	0.6364	NPC226143
Remote Similarity	0.6325	NPC323164
Remote Similarity	0.632	NPC172170
Remote Similarity	0.6312	NPC253476
Remote Similarity	0.6308	NPC197470
Remote Similarity	0.6304	NPC150863
Remote Similarity	0.6286	NPC207428
Remote Similarity	0.6279	NPC35850
Remote Similarity	0.6279	NPC276949
Remote Similarity	0.6273	NPC127343
Remote Similarity	0.6271	NPC476483
Remote Similarity	0.6268	NPC173295
Remote Similarity	0.626	NPC178681
Remote Similarity	0.626	NPC202613
Remote Similarity	0.6259	NPC477432
Remote Similarity	0.625	NPC288903
Remote Similarity	0.6241	NPC291962
Remote Similarity	0.6241	NPC177684
Remote Similarity	0.6231	NPC33742
Remote Similarity	0.622	NPC158854
Remote Similarity	0.6214	NPC316746
Remote Similarity	0.6212	NPC169328
Remote Similarity	0.6209	NPC473297
Remote Similarity	0.6207	NPC470877
Remote Similarity	0.6207	NPC472243
Remote Similarity	0.6194	NPC130931
Remote Similarity	0.6194	NPC161956
Remote Similarity	0.6194	NPC112373
Remote Similarity	0.6194	NPC258531
Remote Similarity	0.6194	NPC150323
Remote Similarity	0.6187	NPC122235
Remote Similarity	0.6174	NPC478039
Remote Similarity	0.6165	NPC310467
Remote Similarity	0.6159	NPC322433
Remote Similarity	0.6159	NPC124776
Remote Similarity	0.6154	NPC78041
Remote Similarity	0.6154	NPC209764
Remote Similarity	0.6154	NPC141139
Remote Similarity	0.6154	NPC121872
Remote Similarity	0.6154	NPC471307
Remote Similarity	0.6154	NPC74936
Remote Similarity	0.6154	NPC159178
Remote Similarity	0.6149	NPC323798
Remote Similarity	0.6148	NPC257490
Remote Similarity	0.6143	NPC280807
Remote Similarity	0.6143	NPC472245
Remote Similarity	0.6142	NPC164802
Remote Similarity	0.614	NPC294134
Remote Similarity	0.6134	NPC71140
Remote Similarity	0.6121	NPC325441
Remote Similarity	0.6107	NPC471318
Remote Similarity	0.6107	NPC470550
Remote Similarity	0.6107	NPC205652
Remote Similarity	0.6106	NPC44830
Remote Similarity	0.6106	NPC285773
Remote Similarity	0.6104	NPC161827
Remote Similarity	0.6081	NPC314287
Remote Similarity	0.6074	NPC478014
Remote Similarity	0.6074	NPC478015
Remote Similarity	0.6074	NPC478016
Remote Similarity	0.6069	NPC132636
Remote Similarity	0.6067	NPC259678
Remote Similarity	0.6067	NPC470579
Remote Similarity	0.6065	NPC63370
Remote Similarity	0.6065	NPC36836
Remote Similarity	0.6061	NPC288232
Remote Similarity	0.6054	NPC316202
Remote Similarity	0.6051	NPC27904
Remote Similarity	0.6045	NPC142638
Remote Similarity	0.6045	NPC317784
Remote Similarity	0.6042	NPC314835
Remote Similarity	0.604	NPC314186
Remote Similarity	0.6034	NPC322387
Remote Similarity	0.6033	NPC471320
Remote Similarity	0.6033	NPC471319
Remote Similarity	0.6028	NPC187231
Remote Similarity	0.6028	NPC226662
Remote Similarity	0.6027	NPC181527
Remote Similarity	0.6026	NPC211525
Remote Similarity	0.6026	NPC153694
Remote Similarity	0.6017	NPC258627
Remote Similarity	0.6015	NPC147957
Remote Similarity	0.6014	NPC472241
Remote Similarity	0.6	NPC95965
Remote Similarity	0.6	NPC471309
Remote Similarity	0.6	NPC319950
Remote Similarity	0.5987	NPC97380
Remote Similarity	0.5987	NPC148468
Remote Similarity	0.5987	NPC243673
Remote Similarity	0.5987	NPC310403
Remote Similarity	0.5987	NPC63210
Remote Similarity	0.5987	NPC263709
Remote Similarity	0.5986	NPC315051
Remote Similarity	0.5986	NPC207554
Remote Similarity	0.5983	NPC329064
Remote Similarity	0.5966	NPC226438
Remote Similarity	0.5959	NPC122553
Remote Similarity	0.5957	NPC101372
Remote Similarity	0.5956	NPC80150
Remote Similarity	0.5956	NPC190663
Remote Similarity	0.5952	NPC38262
Remote Similarity	0.595	NPC256452
Remote Similarity	0.595	NPC303045
Remote Similarity	0.595	NPC161972
Remote Similarity	0.5946	NPC2823
Remote Similarity	0.5946	NPC43477
Remote Similarity	0.5944	NPC40364
Remote Similarity	0.5942	NPC35996
Remote Similarity	0.5935	NPC478076
Remote Similarity	0.5933	NPC190945
Remote Similarity	0.5932	NPC173991
Remote Similarity	0.5929	NPC307456
Remote Similarity	0.5929	NPC314278
Remote Similarity	0.5926	NPC314992
Remote Similarity	0.5926	NPC237420
Remote Similarity	0.5926	NPC228515
Remote Similarity	0.5918	NPC83214
Remote Similarity	0.5906	NPC473418
Remote Similarity	0.5902	NPC25565
Remote Similarity	0.5896	NPC2265
Remote Similarity	0.5894	NPC472242
Remote Similarity	0.5882	NPC274455
Remote Similarity	0.5882	NPC84288
Remote Similarity	0.5882	NPC239697
Remote Similarity	0.5882	NPC70940
Remote Similarity	0.5882	NPC86670
Remote Similarity	0.5877	NPC323103
Remote Similarity	0.5875	NPC189116
Remote Similarity	0.5873	NPC474430
Remote Similarity	0.587	NPC160493
Remote Similarity	0.587	NPC142577
Remote Similarity	0.587	NPC27581
Remote Similarity	0.587	NPC39818
Remote Similarity	0.5867	NPC308197
Remote Similarity	0.586	NPC84317
Remote Similarity	0.5859	NPC274089
Remote Similarity	0.5859	NPC473498
Remote Similarity	0.5859	NPC191215
Remote Similarity	0.5859	NPC45033
Remote Similarity	0.5857	NPC47667
Remote Similarity	0.5857	NPC4974
Remote Similarity	0.5855	NPC324445
Remote Similarity	0.5854	NPC473501
Remote Similarity	0.5854	NPC475439
Remote Similarity	0.5854	NPC472258
Remote Similarity	0.5852	NPC470545
Remote Similarity	0.585	NPC159722
Remote Similarity	0.5849	NPC201424
Remote Similarity	0.5849	NPC225319
Remote Similarity	0.5847	NPC30445
Remote Similarity	0.5841	NPC121800
Remote Similarity	0.5839	NPC470069
Remote Similarity	0.5839	NPC179605
Remote Similarity	0.5839	NPC52059
Remote Similarity	0.5839	NPC279385
Remote Similarity	0.5833	NPC86987
Remote Similarity	0.5827	NPC328683
Remote Similarity	0.5827	NPC283130
Remote Similarity	0.5826	NPC270507
Remote Similarity	0.5826	NPC15839
Remote Similarity	0.5823	NPC61013
Remote Similarity	0.5823	NPC123241
Remote Similarity	0.582	NPC108339
Remote Similarity	0.5818	NPC98976
Remote Similarity	0.5817	NPC254798
Remote Similarity	0.5817	NPC315829

Drug Structure

NPD14 OpenBabel08201723022D 39 38 0 0 0 0 0 0 0 0999 V2000 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 C 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 8.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 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 8.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9636 -0.8028 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 20 36 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M CHG 3 19 -1 38 -1 39 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	596.80
ALogP	3.099
MLogP	2.01
XLogP	4.016
HDA	4
HBD	0
Rotatable Bonds	11
TPSA	55.73
RO5 Violation	0