NPASS drugs

Drug Information

Drug ID:	NPD3069
Drug Name:	Ioversol
Molecular Formula:	C18H24I3N3O9
Canonical SMILES:	OCCN(c1c(I)c(C(=NCC(CO)O)O)c(c(c1I)C(=NCC(CO)O)O)I)C(=O)CO
Standard InCHI:	InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
Standard InCHIKey:	AMDBBAQNWSUWGN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3069

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	137
0.1-0.2	900
0.2-0.3	6309
0.3-0.4	13412
0.4-0.5	7976
0.5-0.6	2080
0.6-0.7	75
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	0.7219	NPC315224
Remote Similarity	0.6842	NPC129624
Remote Similarity	0.6543	NPC254798
Remote Similarity	0.645	NPC320064
Remote Similarity	0.6405	NPC101372
Remote Similarity	0.6374	NPC139506
Remote Similarity	0.6374	NPC292143
Remote Similarity	0.6347	NPC471132
Remote Similarity	0.6306	NPC184437
Remote Similarity	0.6299	NPC469666
Remote Similarity	0.6298	NPC133591
Remote Similarity	0.6282	NPC476689
Remote Similarity	0.6282	NPC476685
Remote Similarity	0.6282	NPC476687
Remote Similarity	0.6275	NPC250476
Remote Similarity	0.6272	NPC94167
Remote Similarity	0.6272	NPC172937
Remote Similarity	0.6264	NPC291759
Remote Similarity	0.6264	NPC38823
Remote Similarity	0.6264	NPC207033
Remote Similarity	0.6258	NPC226662
Remote Similarity	0.6221	NPC133470
Remote Similarity	0.6221	NPC289776
Remote Similarity	0.6221	NPC191863
Remote Similarity	0.6221	NPC476231
Remote Similarity	0.6211	NPC472243
Remote Similarity	0.6196	NPC266741
Remote Similarity	0.6194	NPC197680
Remote Similarity	0.6194	NPC259098
Remote Similarity	0.6185	NPC313757
Remote Similarity	0.6163	NPC27904
Remote Similarity	0.6159	NPC81026
Remote Similarity	0.6133	NPC116096
Remote Similarity	0.6121	NPC470824
Remote Similarity	0.6114	NPC300631
Remote Similarity	0.6114	NPC182131
Remote Similarity	0.6105	NPC471122
Remote Similarity	0.6104	NPC474479
Remote Similarity	0.6096	NPC471448
Remote Similarity	0.6093	NPC316582
Remote Similarity	0.6074	NPC251439
Remote Similarity	0.6067	NPC228515
Remote Similarity	0.6066	NPC470003
Remote Similarity	0.6062	NPC151706
Remote Similarity	0.6062	NPC476102
Remote Similarity	0.6062	NPC475318
Remote Similarity	0.6062	NPC49577
Remote Similarity	0.6062	NPC474855
Remote Similarity	0.6062	NPC118099
Remote Similarity	0.6062	NPC293377
Remote Similarity	0.6062	NPC76785
Remote Similarity	0.6062	NPC474787
Remote Similarity	0.6062	NPC475598
Remote Similarity	0.6062	NPC273907
Remote Similarity	0.6062	NPC260045
Remote Similarity	0.6062	NPC474811
Remote Similarity	0.6062	NPC79465
Remote Similarity	0.6062	NPC9687
Remote Similarity	0.6062	NPC90194
Remote Similarity	0.6057	NPC471124
Remote Similarity	0.6037	NPC472241
Remote Similarity	0.6034	NPC85651
Remote Similarity	0.6026	NPC319766
Remote Similarity	0.6024	NPC472242
Remote Similarity	0.6024	NPC471598
Remote Similarity	0.6022	NPC472443
Remote Similarity	0.6013	NPC252878
Remote Similarity	0.6013	NPC231382
Remote Similarity	0.6	NPC228400
Remote Similarity	0.6	NPC203754
Remote Similarity	0.6	NPC39431
Remote Similarity	0.6	NPC262725
Remote Similarity	0.6	NPC214200
Remote Similarity	0.6	NPC150048
Remote Similarity	0.6	NPC189116
Remote Similarity	0.6	NPC325013
Remote Similarity	0.599	NPC317727
Remote Similarity	0.5989	NPC471195
Remote Similarity	0.5989	NPC33507
Remote Similarity	0.5989	NPC471196
Remote Similarity	0.5988	NPC287358
Remote Similarity	0.5988	NPC478039
Remote Similarity	0.5987	NPC17374
Remote Similarity	0.5978	NPC315934
Remote Similarity	0.5978	NPC477392
Remote Similarity	0.5974	NPC46427
Remote Similarity	0.5973	NPC101139
Remote Similarity	0.5969	NPC316282
Remote Similarity	0.5965	NPC244509
Remote Similarity	0.5952	NPC212799
Remote Similarity	0.5951	NPC476259
Remote Similarity	0.5946	NPC1986
Remote Similarity	0.5946	NPC474544
Remote Similarity	0.5944	NPC95412
Remote Similarity	0.5944	NPC211551
Remote Similarity	0.5943	NPC88970
Remote Similarity	0.5943	NPC35510
Remote Similarity	0.5943	NPC253667
Remote Similarity	0.5943	NPC72291
Remote Similarity	0.5943	NPC472117
Remote Similarity	0.5934	NPC270009
Remote Similarity	0.5926	NPC68865
Remote Similarity	0.5924	NPC472444
Remote Similarity	0.5922	NPC83241
Remote Similarity	0.5922	NPC158129
Remote Similarity	0.5917	NPC473491
Remote Similarity	0.5915	NPC315051
Remote Similarity	0.5902	NPC475685
Remote Similarity	0.5902	NPC39822
Remote Similarity	0.5897	NPC477248
Remote Similarity	0.5897	NPC311357
Remote Similarity	0.5897	NPC477249
Remote Similarity	0.5893	NPC472100
Remote Similarity	0.5892	NPC471742
Remote Similarity	0.589	NPC65855
Remote Similarity	0.589	NPC292758
Remote Similarity	0.5886	NPC315368
Remote Similarity	0.5882	NPC162104
Remote Similarity	0.5882	NPC476990
Remote Similarity	0.5882	NPC326232
Remote Similarity	0.5879	NPC22082
Remote Similarity	0.5879	NPC186284
Remote Similarity	0.5879	NPC43477
Remote Similarity	0.5879	NPC314113
Remote Similarity	0.5876	NPC471130
Remote Similarity	0.5875	NPC246079
Remote Similarity	0.5873	NPC470483
Remote Similarity	0.5872	NPC476268
Remote Similarity	0.587	NPC475962
Remote Similarity	0.5868	NPC472103
Remote Similarity	0.5868	NPC314186
Remote Similarity	0.5862	NPC244336
Remote Similarity	0.5862	NPC37584
Remote Similarity	0.5862	NPC138018
Remote Similarity	0.586	NPC477391
Remote Similarity	0.5856	NPC472586
Remote Similarity	0.5844	NPC202521
Remote Similarity	0.5839	NPC287401
Remote Similarity	0.5833	NPC135121
Remote Similarity	0.5833	NPC328494
Remote Similarity	0.5829	NPC114806
Remote Similarity	0.5829	NPC476250
Remote Similarity	0.5828	NPC159589
Remote Similarity	0.5828	NPC147957
Remote Similarity	0.5828	NPC127741
Remote Similarity	0.5824	NPC7817
Remote Similarity	0.5824	NPC475607
Remote Similarity	0.5824	NPC471743
Remote Similarity	0.5824	NPC475168
Remote Similarity	0.5818	NPC471596
Remote Similarity	0.5818	NPC471594
Remote Similarity	0.5814	NPC153769
Remote Similarity	0.5814	NPC470902
Remote Similarity	0.5812	NPC470485
Remote Similarity	0.5808	NPC308197
Remote Similarity	0.5806	NPC245741
Remote Similarity	0.5801	NPC34508
Remote Similarity	0.5796	NPC171372
Remote Similarity	0.5795	NPC309531
Remote Similarity	0.5795	NPC472102
Remote Similarity	0.5793	NPC77992
Remote Similarity	0.5792	NPC474081
Remote Similarity	0.5792	NPC293472
Remote Similarity	0.5789	NPC129909
Remote Similarity	0.5786	NPC150863
Remote Similarity	0.5783	NPC139326
Remote Similarity	0.5783	NPC176226
Remote Similarity	0.5783	NPC280853
Remote Similarity	0.5776	NPC313466
Remote Similarity	0.5775	NPC62510
Remote Similarity	0.5773	NPC102008
Remote Similarity	0.5773	NPC472284
Remote Similarity	0.5771	NPC24617
Remote Similarity	0.5769	NPC6975
Remote Similarity	0.5769	NPC328683
Remote Similarity	0.5769	NPC283130
Remote Similarity	0.5769	NPC477462
Remote Similarity	0.5769	NPC470548
Remote Similarity	0.5769	NPC471165
Remote Similarity	0.5769	NPC475594
Remote Similarity	0.5767	NPC75544
Remote Similarity	0.5765	NPC2501
Remote Similarity	0.5765	NPC161292
Remote Similarity	0.5764	NPC74562
Remote Similarity	0.5764	NPC151781
Remote Similarity	0.5764	NPC316181
Remote Similarity	0.5763	NPC199737
Remote Similarity	0.5763	NPC472101
Remote Similarity	0.5763	NPC472120
Remote Similarity	0.5761	NPC475094
Remote Similarity	0.5761	NPC475761
Remote Similarity	0.5761	NPC474041
Remote Similarity	0.5759	NPC65310
Remote Similarity	0.5758	NPC46098
Remote Similarity	0.5758	NPC268841
Remote Similarity	0.5758	NPC307357
Remote Similarity	0.5756	NPC262166
Remote Similarity	0.5754	NPC472115
Remote Similarity	0.5754	NPC278887
Remote Similarity	0.5754	NPC472114

Drug Structure

NPD3069 OpenBabel08211702562D 41 41 0 0 1 0 0 0 0 0999 V2000 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 2.5981 -3.5000 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 1.7321 -5.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 3 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 0.8660 -1.5000 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 0.0000 -2.0000 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 -0.8660 -0.5000 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 1.7321 -2.0000 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 0.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 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 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 24 1 0 0 0 0 10 31 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 17 22 2 3 0 0 0 17 32 1 0 0 0 0 18 23 2 3 0 0 0 18 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 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 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013141
DrugBank	DB09134
ChEMBL	CHEMBL1200614
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01555
PubChem CID
ChEBI	31717
CAS Number	87771-40-2

Drug Properties

Molecular Weight	806.86
ALogP	0.0191
MLogP	1.79
XLogP	-1.532
HDA	12
HBD	8
Rotatable Bonds	24
TPSA	206.87
RO5 Violation	3