NPASS drugs

Drug Information

Drug ID:	NPD4167
Drug Name:	Iobitridol
Molecular Formula:	C20H28I3N3O9
Canonical SMILES:	OCC(C(=Nc1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)C(=O)N(CC(CO)O)C)I)O)CO
Standard InCHI:	InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
Standard InCHIKey:	YLPBXIKWXNRACS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4167

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	112
0.1-0.2	850
0.2-0.3	5572
0.3-0.4	16851
0.4-0.5	6157
0.5-0.6	1269
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	0.7086	NPC315224
Remote Similarity	0.6879	NPC324445
Remote Similarity	0.6752	NPC314186
Remote Similarity	0.6667	NPC314431
Remote Similarity	0.66	NPC150863
Remote Similarity	0.6581	NPC122553
Remote Similarity	0.6562	NPC478039
Remote Similarity	0.6467	NPC154478
Remote Similarity	0.6447	NPC472245
Remote Similarity	0.6447	NPC280807
Remote Similarity	0.6398	NPC135121
Remote Similarity	0.6395	NPC27833
Remote Similarity	0.6391	NPC253667
Remote Similarity	0.6391	NPC35510
Remote Similarity	0.6375	NPC477217
Remote Similarity	0.6375	NPC201244
Remote Similarity	0.6375	NPC314287
Remote Similarity	0.6358	NPC322433
Remote Similarity	0.6347	NPC84317
Remote Similarity	0.6329	NPC268841
Remote Similarity	0.6329	NPC46098
Remote Similarity	0.6329	NPC307357
Remote Similarity	0.6316	NPC319766
Remote Similarity	0.6273	NPC478040
Remote Similarity	0.6257	NPC189116
Remote Similarity	0.625	NPC316202
Remote Similarity	0.6233	NPC239357
Remote Similarity	0.622	NPC2501
Remote Similarity	0.6213	NPC104345
Remote Similarity	0.6211	NPC52748
Remote Similarity	0.6184	NPC470343
Remote Similarity	0.6184	NPC472244
Remote Similarity	0.618	NPC475094
Remote Similarity	0.6163	NPC113056
Remote Similarity	0.6163	NPC138293
Remote Similarity	0.6159	NPC6975
Remote Similarity	0.6159	NPC474082
Remote Similarity	0.6159	NPC175726
Remote Similarity	0.6154	NPC207428
Remote Similarity	0.6149	NPC197682
Remote Similarity	0.614	NPC315368
Remote Similarity	0.6138	NPC35850
Remote Similarity	0.6138	NPC276949
Remote Similarity	0.6125	NPC476259
Remote Similarity	0.6111	NPC476978
Remote Similarity	0.6108	NPC122590
Remote Similarity	0.6107	NPC226143
Remote Similarity	0.6101	NPC68865
Remote Similarity	0.6096	NPC33742
Remote Similarity	0.6093	NPC252878
Remote Similarity	0.609	NPC130309
Remote Similarity	0.6087	NPC269398
Remote Similarity	0.6087	NPC168113
Remote Similarity	0.6087	NPC263493
Remote Similarity	0.6087	NPC472243
Remote Similarity	0.6067	NPC200964
Remote Similarity	0.6067	NPC478014
Remote Similarity	0.6067	NPC129624
Remote Similarity	0.6067	NPC478015
Remote Similarity	0.6067	NPC478016
Remote Similarity	0.6065	NPC469666
Remote Similarity	0.6061	NPC471821
Remote Similarity	0.6061	NPC471820
Remote Similarity	0.6059	NPC297145
Remote Similarity	0.6059	NPC197743
Remote Similarity	0.6054	NPC471195
Remote Similarity	0.6054	NPC471196
Remote Similarity	0.6053	NPC46427
Remote Similarity	0.6049	NPC161069
Remote Similarity	0.6049	NPC139326
Remote Similarity	0.6048	NPC162104
Remote Similarity	0.6047	NPC73644
Remote Similarity	0.6027	NPC57051
Remote Similarity	0.6026	NPC202521
Remote Similarity	0.6025	NPC163392
Remote Similarity	0.6025	NPC239762
Remote Similarity	0.6025	NPC83214
Remote Similarity	0.6024	NPC254798
Remote Similarity	0.6013	NPC287401
Remote Similarity	0.5989	NPC355
Remote Similarity	0.5988	NPC469901
Remote Similarity	0.5988	NPC315051
Remote Similarity	0.5976	NPC315266
Remote Similarity	0.5976	NPC5620
Remote Similarity	0.5974	NPC101719
Remote Similarity	0.5973	NPC470545
Remote Similarity	0.5965	NPC94167
Remote Similarity	0.5965	NPC172937
Remote Similarity	0.5964	NPC470579
Remote Similarity	0.5963	NPC476133
Remote Similarity	0.5963	NPC470884
Remote Similarity	0.5963	NPC98424
Remote Similarity	0.5963	NPC178662
Remote Similarity	0.5963	NPC92784
Remote Similarity	0.5963	NPC287358
Remote Similarity	0.596	NPC316582
Remote Similarity	0.596	NPC476990
Remote Similarity	0.5956	NPC245741
Remote Similarity	0.5954	NPC309531
Remote Similarity	0.5954	NPC472102
Remote Similarity	0.5951	NPC470301
Remote Similarity	0.5951	NPC176226
Remote Similarity	0.5948	NPC328683
Remote Similarity	0.5948	NPC283130
Remote Similarity	0.5944	NPC14849
Remote Similarity	0.5943	NPC472106
Remote Similarity	0.5939	NPC262077
Remote Similarity	0.5938	NPC300299
Remote Similarity	0.5933	NPC470546
Remote Similarity	0.5922	NPC248862
Remote Similarity	0.592	NPC472120
Remote Similarity	0.592	NPC471052
Remote Similarity	0.592	NPC471051
Remote Similarity	0.592	NPC472117
Remote Similarity	0.592	NPC471053
Remote Similarity	0.592	NPC472101
Remote Similarity	0.5917	NPC314223
Remote Similarity	0.5915	NPC472241
Remote Similarity	0.5912	NPC182057
Remote Similarity	0.5912	NPC147298
Remote Similarity	0.5912	NPC131450
Remote Similarity	0.5909	NPC222466
Remote Similarity	0.5906	NPC470544
Remote Similarity	0.5904	NPC145113
Remote Similarity	0.5904	NPC472242
Remote Similarity	0.5904	NPC138775
Remote Similarity	0.5904	NPC329761
Remote Similarity	0.5904	NPC225648
Remote Similarity	0.5901	NPC43755
Remote Similarity	0.5901	NPC127741
Remote Similarity	0.5894	NPC291962
Remote Similarity	0.5894	NPC177684
Remote Similarity	0.5892	NPC207033
Remote Similarity	0.5892	NPC291759
Remote Similarity	0.5892	NPC38823
Remote Similarity	0.5879	NPC11149
Remote Similarity	0.5875	NPC248283
Remote Similarity	0.5874	NPC471447
Remote Similarity	0.5871	NPC79698
Remote Similarity	0.5868	NPC240848
Remote Similarity	0.5862	NPC27904
Remote Similarity	0.586	NPC473322
Remote Similarity	0.5856	NPC474081
Remote Similarity	0.5855	NPC161956
Remote Similarity	0.5855	NPC258531
Remote Similarity	0.5855	NPC112373
Remote Similarity	0.5849	NPC40364
Remote Similarity	0.5844	NPC2982
Remote Similarity	0.5844	NPC35996
Remote Similarity	0.5838	NPC24617
Remote Similarity	0.5838	NPC469898
Remote Similarity	0.5838	NPC133591
Remote Similarity	0.5833	NPC129666
Remote Similarity	0.5833	NPC328611
Remote Similarity	0.5828	NPC314992
Remote Similarity	0.5828	NPC220698
Remote Similarity	0.5828	NPC228515
Remote Similarity	0.5828	NPC310467
Remote Similarity	0.5823	NPC179224
Remote Similarity	0.5819	NPC300631
Remote Similarity	0.5815	NPC477159
Remote Similarity	0.5806	NPC282092
Remote Similarity	0.5806	NPC22746
Remote Similarity	0.5805	NPC114806
Remote Similarity	0.5804	NPC143516
Remote Similarity	0.5802	NPC471265
Remote Similarity	0.5802	NPC471264
Remote Similarity	0.5801	NPC475427
Remote Similarity	0.5801	NPC475607
Remote Similarity	0.58	NPC285926
Remote Similarity	0.58	NPC315276
Remote Similarity	0.58	NPC14672
Remote Similarity	0.5793	NPC473676
Remote Similarity	0.5789	NPC117032
Remote Similarity	0.5787	NPC66490
Remote Similarity	0.5786	NPC316746
Remote Similarity	0.5786	NPC255447
Remote Similarity	0.5784	NPC471742
Remote Similarity	0.5783	NPC209509
Remote Similarity	0.5776	NPC316104
Remote Similarity	0.5776	NPC162417
Remote Similarity	0.5774	NPC246412
Remote Similarity	0.5774	NPC105717
Remote Similarity	0.5771	NPC73655
Remote Similarity	0.5771	NPC143457
Remote Similarity	0.5769	NPC474926
Remote Similarity	0.5769	NPC47667
Remote Similarity	0.5764	NPC130898
Remote Similarity	0.5764	NPC45033
Remote Similarity	0.5764	NPC474804
Remote Similarity	0.5764	NPC474973
Remote Similarity	0.5762	NPC169328
Remote Similarity	0.5761	NPC270301
Remote Similarity	0.5759	NPC101372
Remote Similarity	0.5759	NPC165726
Remote Similarity	0.5759	NPC213969
Remote Similarity	0.575	NPC473962
Remote Similarity	0.5747	NPC211525
Remote Similarity	0.5747	NPC153694
Remote Similarity	0.5746	NPC477462

Drug Structure

NPD4167 OpenBabel08211704332D 42 42 0 0 1 0 0 0 0 0999 V2000 4.3301 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 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 4.3301 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 1.7321 -1.0000 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 0.0000 -1.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.5981 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -0.8660 3.5000 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 1.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 3 0 0 0 18 33 1 0 0 0 0 19 25 1 0 0 0 0 19 34 2 0 0 0 0 20 26 1 0 0 0 0 20 35 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 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 M END $$$$

External Identifiers

TTD	DIB002256
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	834.90
ALogP	0.176
MLogP	2.01
XLogP	-1.611
HDA	12
HBD	7
Rotatable Bonds	26
TPSA	194.59
RO5 Violation	3