NPASS drugs

Drug Information

Drug ID:	NPD2578
Drug Name:	Iomeprol
Molecular Formula:	C17H22I3N3O8
Canonical SMILES:	OCC(CN=C(c1c(I)c(C(=NCC(CO)O)O)c(c(c1I)N(C(=O)CO)C)I)O)O
Standard InCHI:	InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
Standard InCHIKey:	NJKDOADNQSYQEV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2578

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	117
0.1-0.2	853
0.2-0.3	5355
0.3-0.4	13620
0.4-0.5	8635
0.5-0.6	2215
0.6-0.7	94
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	0.7285	NPC315224
Remote Similarity	0.6901	NPC129624
Remote Similarity	0.6605	NPC254798
Remote Similarity	0.6509	NPC320064
Remote Similarity	0.6471	NPC101372
Remote Similarity	0.6433	NPC292143
Remote Similarity	0.6433	NPC139506
Remote Similarity	0.6407	NPC471132
Remote Similarity	0.6369	NPC184437
Remote Similarity	0.6364	NPC469666
Remote Similarity	0.6346	NPC476689
Remote Similarity	0.6346	NPC476687
Remote Similarity	0.6346	NPC476685
Remote Similarity	0.634	NPC250476
Remote Similarity	0.6331	NPC172937
Remote Similarity	0.6331	NPC94167
Remote Similarity	0.6319	NPC291759
Remote Similarity	0.6279	NPC289776
Remote Similarity	0.6279	NPC191863
Remote Similarity	0.6279	NPC476231
Remote Similarity	0.6279	NPC133470
Remote Similarity	0.6273	NPC472243
Remote Similarity	0.6264	NPC133591
Remote Similarity	0.6258	NPC266741
Remote Similarity	0.6243	NPC313757
Remote Similarity	0.623	NPC207033
Remote Similarity	0.623	NPC38823
Remote Similarity	0.6221	NPC27904
Remote Similarity	0.622	NPC81026
Remote Similarity	0.6218	NPC226662
Remote Similarity	0.6188	NPC116096
Remote Similarity	0.6182	NPC470824
Remote Similarity	0.6171	NPC300631
Remote Similarity	0.6169	NPC474479
Remote Similarity	0.6163	NPC471122
Remote Similarity	0.6159	NPC316582
Remote Similarity	0.6154	NPC197680
Remote Similarity	0.6154	NPC259098
Remote Similarity	0.6135	NPC251439
Remote Similarity	0.6133	NPC228515
Remote Similarity	0.6125	NPC475318
Remote Similarity	0.6125	NPC293377
Remote Similarity	0.6125	NPC260045
Remote Similarity	0.6125	NPC49577
Remote Similarity	0.6125	NPC475598
Remote Similarity	0.6125	NPC151706
Remote Similarity	0.6125	NPC273907
Remote Similarity	0.6125	NPC476102
Remote Similarity	0.6125	NPC76785
Remote Similarity	0.6125	NPC474811
Remote Similarity	0.6125	NPC79465
Remote Similarity	0.6125	NPC9687
Remote Similarity	0.6125	NPC90194
Remote Similarity	0.6125	NPC118099
Remote Similarity	0.6125	NPC474787
Remote Similarity	0.6125	NPC474855
Remote Similarity	0.612	NPC470003
Remote Similarity	0.6114	NPC471124
Remote Similarity	0.6098	NPC472241
Remote Similarity	0.609	NPC319766
Remote Similarity	0.6084	NPC472242
Remote Similarity	0.6084	NPC471598
Remote Similarity	0.608	NPC182131
Remote Similarity	0.6078	NPC252878
Remote Similarity	0.6077	NPC472443
Remote Similarity	0.6076	NPC231382
Remote Similarity	0.6071	NPC214200
Remote Similarity	0.6071	NPC228400
Remote Similarity	0.6065	NPC325013
Remote Similarity	0.6064	NPC471448
Remote Similarity	0.6059	NPC39431
Remote Similarity	0.6057	NPC189116
Remote Similarity	0.6054	NPC262725
Remote Similarity	0.6051	NPC17374
Remote Similarity	0.6049	NPC287358
Remote Similarity	0.6048	NPC478039
Remote Similarity	0.6045	NPC33507
Remote Similarity	0.6043	NPC471195
Remote Similarity	0.6043	NPC471196
Remote Similarity	0.6042	NPC317727
Remote Similarity	0.6039	NPC46427
Remote Similarity	0.6033	NPC315934
Remote Similarity	0.6033	NPC477392
Remote Similarity	0.6023	NPC244509
Remote Similarity	0.6021	NPC316282
Remote Similarity	0.6014	NPC1986
Remote Similarity	0.6014	NPC474544
Remote Similarity	0.6012	NPC212799
Remote Similarity	0.6012	NPC476259
Remote Similarity	0.6	NPC472117
Remote Similarity	0.6	NPC35510
Remote Similarity	0.6	NPC72291
Remote Similarity	0.6	NPC95412
Remote Similarity	0.6	NPC253667
Remote Similarity	0.6	NPC85651
Remote Similarity	0.5989	NPC270009
Remote Similarity	0.5988	NPC68865
Remote Similarity	0.5978	NPC472444
Remote Similarity	0.5978	NPC158129
Remote Similarity	0.5978	NPC83241
Remote Similarity	0.5976	NPC315051
Remote Similarity	0.5976	NPC473491
Remote Similarity	0.5967	NPC150048
Remote Similarity	0.5967	NPC203754
Remote Similarity	0.5962	NPC477249
Remote Similarity	0.5962	NPC477248
Remote Similarity	0.5959	NPC65855
Remote Similarity	0.5959	NPC292758
Remote Similarity	0.5956	NPC475685
Remote Similarity	0.5956	NPC39822
Remote Similarity	0.5952	NPC472100
Remote Similarity	0.5949	NPC311357
Remote Similarity	0.5948	NPC476990
Remote Similarity	0.5946	NPC471742
Remote Similarity	0.5943	NPC315368
Remote Similarity	0.5941	NPC162104
Remote Similarity	0.5939	NPC314113
Remote Similarity	0.5938	NPC246079
Remote Similarity	0.5933	NPC101139
Remote Similarity	0.5932	NPC471130
Remote Similarity	0.593	NPC476268
Remote Similarity	0.5928	NPC472103
Remote Similarity	0.5928	NPC314186
Remote Similarity	0.5926	NPC470483
Remote Similarity	0.5924	NPC475962
Remote Similarity	0.592	NPC244336
Remote Similarity	0.5914	NPC477391
Remote Similarity	0.5912	NPC472586
Remote Similarity	0.5909	NPC202521
Remote Similarity	0.5909	NPC88970
Remote Similarity	0.5903	NPC211551
Remote Similarity	0.5901	NPC287401
Remote Similarity	0.5893	NPC135121
Remote Similarity	0.589	NPC127741
Remote Similarity	0.5889	NPC328494
Remote Similarity	0.5886	NPC114806
Remote Similarity	0.5882	NPC7817
Remote Similarity	0.5882	NPC475168
Remote Similarity	0.5879	NPC471743
Remote Similarity	0.5879	NPC475607
Remote Similarity	0.5879	NPC471596
Remote Similarity	0.5879	NPC471594
Remote Similarity	0.5872	NPC153769
Remote Similarity	0.5872	NPC470902
Remote Similarity	0.5868	NPC308197
Remote Similarity	0.5864	NPC470485
Remote Similarity	0.586	NPC245741
Remote Similarity	0.5856	NPC34508
Remote Similarity	0.5854	NPC77992
Remote Similarity	0.5852	NPC309531
Remote Similarity	0.5852	NPC472102
Remote Similarity	0.5849	NPC150863
Remote Similarity	0.5847	NPC474081
Remote Similarity	0.5847	NPC293472
Remote Similarity	0.5844	NPC326232
Remote Similarity	0.5843	NPC186284
Remote Similarity	0.5843	NPC43477
Remote Similarity	0.5843	NPC22082
Remote Similarity	0.5843	NPC176226
Remote Similarity	0.5843	NPC280853
Remote Similarity	0.5843	NPC139326
Remote Similarity	0.5842	NPC129909
Remote Similarity	0.5839	NPC313466
Remote Similarity	0.5833	NPC6975
Remote Similarity	0.5829	NPC62510
Remote Similarity	0.5829	NPC24617
Remote Similarity	0.5829	NPC138018
Remote Similarity	0.5825	NPC102008
Remote Similarity	0.5824	NPC471165
Remote Similarity	0.5824	NPC2501
Remote Similarity	0.5824	NPC477462
Remote Similarity	0.5824	NPC475594
Remote Similarity	0.5824	NPC161292
Remote Similarity	0.5823	NPC65310
Remote Similarity	0.5822	NPC37584
Remote Similarity	0.5819	NPC472120
Remote Similarity	0.5819	NPC472101
Remote Similarity	0.5818	NPC268841
Remote Similarity	0.5818	NPC307357
Remote Similarity	0.5818	NPC46098
Remote Similarity	0.5814	NPC262166
Remote Similarity	0.5813	NPC316181
Remote Similarity	0.5813	NPC74562
Remote Similarity	0.5813	NPC151781
Remote Similarity	0.581	NPC472114
Remote Similarity	0.581	NPC472115
Remote Similarity	0.581	NPC278887
Remote Similarity	0.5808	NPC285016
Remote Similarity	0.5808	NPC245657
Remote Similarity	0.5806	NPC477159
Remote Similarity	0.5805	NPC63562
Remote Similarity	0.5801	NPC310894
Remote Similarity	0.58	NPC35850
Remote Similarity	0.58	NPC276949
Remote Similarity	0.5799	NPC328824
Remote Similarity	0.5798	NPC476250
Remote Similarity	0.5795	NPC291359
Remote Similarity	0.5795	NPC301163
Remote Similarity	0.5795	NPC32200
Remote Similarity	0.5793	NPC159589

Drug Structure

NPD2578 OpenBabel08211702172D 38 38 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 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 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 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 23 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 29 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 3 0 0 0 16 30 1 0 0 0 0 17 22 2 3 0 0 0 17 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000256
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	776.85
ALogP	0.5585
MLogP	1.79
XLogP	-0.823
HDA	11
HBD	7
Rotatable Bonds	22
TPSA	186.64
RO5 Violation	3