NPASS drugs

Drug Information

Drug ID:	NPD3067
Drug Name:	Iopromide
Molecular Formula:	C18H24I3N3O8
Canonical SMILES:	COCC(=Nc1c(I)c(C(=NCC(CO)O)O)c(c(c1I)C(=O)N(CC(CO)O)C)I)O
Standard InCHI:	InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
Standard InCHIKey:	DGAIEPBNLOQYER-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3067

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	141
0.1-0.2	886
0.2-0.3	4087
0.3-0.4	10768
0.4-0.5	12236
0.5-0.6	2574
0.6-0.7	196
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	0.7727	NPC315224
Intermediate Similarity	0.7006	NPC129624
Remote Similarity	0.6703	NPC291759
Remote Similarity	0.6649	NPC133591
Remote Similarity	0.6648	NPC189116
Remote Similarity	0.6613	NPC207033
Remote Similarity	0.6613	NPC38823
Remote Similarity	0.6596	NPC471195
Remote Similarity	0.6596	NPC471196
Remote Similarity	0.6554	NPC313757
Remote Similarity	0.6534	NPC27904
Remote Similarity	0.6529	NPC254798
Remote Similarity	0.6509	NPC135121
Remote Similarity	0.6471	NPC478039
Remote Similarity	0.6417	NPC245741
Remote Similarity	0.6407	NPC472243
Remote Similarity	0.6404	NPC471052
Remote Similarity	0.6404	NPC471053
Remote Similarity	0.6404	NPC471051
Remote Similarity	0.6404	NPC35510
Remote Similarity	0.6404	NPC253667
Remote Similarity	0.6402	NPC473815
Remote Similarity	0.6398	NPC469666
Remote Similarity	0.6398	NPC270301
Remote Similarity	0.6391	NPC201244
Remote Similarity	0.6391	NPC477217
Remote Similarity	0.6386	NPC122553
Remote Similarity	0.6374	NPC324445
Remote Similarity	0.6364	NPC475318
Remote Similarity	0.6364	NPC49577
Remote Similarity	0.6364	NPC9687
Remote Similarity	0.6364	NPC273907
Remote Similarity	0.6364	NPC476102
Remote Similarity	0.6364	NPC474855
Remote Similarity	0.6364	NPC90194
Remote Similarity	0.6364	NPC118099
Remote Similarity	0.6364	NPC475598
Remote Similarity	0.6364	NPC260045
Remote Similarity	0.6364	NPC79465
Remote Similarity	0.6364	NPC293377
Remote Similarity	0.6364	NPC151706
Remote Similarity	0.6364	NPC474811
Remote Similarity	0.6364	NPC474787
Remote Similarity	0.6364	NPC76785
Remote Similarity	0.6358	NPC162104
Remote Similarity	0.6349	NPC262725
Remote Similarity	0.6344	NPC39822
Remote Similarity	0.633	NPC315934
Remote Similarity	0.633	NPC471742
Remote Similarity	0.633	NPC471049
Remote Similarity	0.633	NPC471048
Remote Similarity	0.633	NPC471050
Remote Similarity	0.633	NPC477392
Remote Similarity	0.631	NPC475962
Remote Similarity	0.6308	NPC316282
Remote Similarity	0.6304	NPC26108
Remote Similarity	0.63	NPC472287
Remote Similarity	0.63	NPC472286
Remote Similarity	0.6292	NPC114806
Remote Similarity	0.629	NPC475094
Remote Similarity	0.6286	NPC39431
Remote Similarity	0.6276	NPC472284
Remote Similarity	0.627	NPC475607
Remote Similarity	0.6264	NPC66490
Remote Similarity	0.6263	NPC282092
Remote Similarity	0.6257	NPC475685
Remote Similarity	0.6257	NPC314186
Remote Similarity	0.6243	NPC294951
Remote Similarity	0.6243	NPC2501
Remote Similarity	0.6243	NPC471130
Remote Similarity	0.6237	NPC474081
Remote Similarity	0.6236	NPC24617
Remote Similarity	0.6235	NPC472241
Remote Similarity	0.6222	NPC191863
Remote Similarity	0.6222	NPC289776
Remote Similarity	0.6222	NPC133470
Remote Similarity	0.6222	NPC476231
Remote Similarity	0.6222	NPC88970
Remote Similarity	0.6221	NPC472242
Remote Similarity	0.622	NPC314098
Remote Similarity	0.6216	NPC477462
Remote Similarity	0.6216	NPC279871
Remote Similarity	0.6216	NPC475594
Remote Similarity	0.6216	NPC95412
Remote Similarity	0.6211	NPC205946
Remote Similarity	0.6211	NPC477391
Remote Similarity	0.6209	NPC182131
Remote Similarity	0.6209	NPC278887
Remote Similarity	0.6201	NPC154478
Remote Similarity	0.6199	NPC308197
Remote Similarity	0.6198	NPC75544
Remote Similarity	0.6198	NPC477998
Remote Similarity	0.6196	NPC101372
Remote Similarity	0.6196	NPC89831
Remote Similarity	0.6196	NPC150863
Remote Similarity	0.6188	NPC139506
Remote Similarity	0.6188	NPC292143
Remote Similarity	0.6185	NPC259678
Remote Similarity	0.6183	NPC471743
Remote Similarity	0.618	NPC197743
Remote Similarity	0.618	NPC297145
Remote Similarity	0.6176	NPC197682
Remote Similarity	0.6169	NPC163829
Remote Similarity	0.6163	NPC81026
Remote Similarity	0.6162	NPC317727
Remote Similarity	0.6158	NPC207851
Remote Similarity	0.6158	NPC476268
Remote Similarity	0.6154	NPC319645
Remote Similarity	0.6149	NPC285394
Remote Similarity	0.6149	NPC227905
Remote Similarity	0.6149	NPC339338
Remote Similarity	0.6149	NPC146097
Remote Similarity	0.6145	NPC211525
Remote Similarity	0.6145	NPC153694
Remote Similarity	0.614	NPC52748
Remote Similarity	0.6139	NPC158551
Remote Similarity	0.6136	NPC122590
Remote Similarity	0.6131	NPC127741
Remote Similarity	0.6129	NPC473354
Remote Similarity	0.6118	NPC168113
Remote Similarity	0.6117	NPC474041
Remote Similarity	0.6117	NPC269750
Remote Similarity	0.6117	NPC475761
Remote Similarity	0.6117	NPC194671
Remote Similarity	0.6114	NPC242000
Remote Similarity	0.6111	NPC474479
Remote Similarity	0.6108	NPC83241
Remote Similarity	0.6105	NPC266741
Remote Similarity	0.6105	NPC477159
Remote Similarity	0.6105	NPC314287
Remote Similarity	0.6099	NPC138293
Remote Similarity	0.6099	NPC113056
Remote Similarity	0.6096	NPC50016
Remote Similarity	0.6095	NPC287358
Remote Similarity	0.6089	NPC84317
Remote Similarity	0.6082	NPC43477
Remote Similarity	0.6082	NPC251439
Remote Similarity	0.6082	NPC473305
Remote Similarity	0.6082	NPC176226
Remote Similarity	0.6082	NPC163961
Remote Similarity	0.608	NPC185404
Remote Similarity	0.6077	NPC315368
Remote Similarity	0.6077	NPC320064
Remote Similarity	0.6075	NPC273755
Remote Similarity	0.6069	NPC323798
Remote Similarity	0.6067	NPC471132
Remote Similarity	0.6061	NPC314431
Remote Similarity	0.6061	NPC280807
Remote Similarity	0.6061	NPC472245
Remote Similarity	0.6059	NPC476259
Remote Similarity	0.6059	NPC307357
Remote Similarity	0.6059	NPC46098
Remote Similarity	0.6059	NPC268841
Remote Similarity	0.6059	NPC239762
Remote Similarity	0.6059	NPC163392
Remote Similarity	0.6047	NPC476978
Remote Similarity	0.6045	NPC473341
Remote Similarity	0.6044	NPC472117
Remote Similarity	0.6044	NPC199737
Remote Similarity	0.6043	NPC13367
Remote Similarity	0.6043	NPC470548
Remote Similarity	0.6043	NPC476227
Remote Similarity	0.6043	NPC471165
Remote Similarity	0.6043	NPC159767
Remote Similarity	0.6043	NPC155506
Remote Similarity	0.6042	NPC315542
Remote Similarity	0.6042	NPC322621
Remote Similarity	0.604	NPC295548
Remote Similarity	0.6036	NPC68865
Remote Similarity	0.6033	NPC294516
Remote Similarity	0.6033	NPC107938
Remote Similarity	0.6029	NPC471155
Remote Similarity	0.6029	NPC470786
Remote Similarity	0.6026	NPC33742
Remote Similarity	0.6023	NPC242933
Remote Similarity	0.6023	NPC7817
Remote Similarity	0.6023	NPC475168
Remote Similarity	0.6022	NPC243673
Remote Similarity	0.6022	NPC63210
Remote Similarity	0.6022	NPC148468
Remote Similarity	0.6022	NPC97380
Remote Similarity	0.6022	NPC355
Remote Similarity	0.6022	NPC310403
Remote Similarity	0.6022	NPC328494
Remote Similarity	0.6022	NPC263709
Remote Similarity	0.6021	NPC470317
Remote Similarity	0.6012	NPC248283
Remote Similarity	0.6012	NPC471680
Remote Similarity	0.601	NPC314648
Remote Similarity	0.601	NPC14339
Remote Similarity	0.6	NPC246412
Remote Similarity	0.6	NPC470971
Remote Similarity	0.6	NPC471821
Remote Similarity	0.6	NPC270241
Remote Similarity	0.6	NPC471820
Remote Similarity	0.6	NPC259098
Remote Similarity	0.6	NPC472285
Remote Similarity	0.6	NPC197680
Remote Similarity	0.599	NPC311357
Remote Similarity	0.5989	NPC181138

Drug Structure

NPD3067 OpenBabel08211702562D 38 38 0 0 1 0 0 0 0 0999 V2000 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 0.8660 3.5000 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 0.0000 5.0000 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 0.8660 4.5000 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 -0.0000 -1.0000 0.0000 N 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 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 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 1.7321 5.0000 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 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 -0.8660 6.5000 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 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 1 24 1 0 0 0 0 2 32 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 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 10 1 0 0 0 0 7 32 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 23 2 3 0 0 0 10 29 1 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 23 1 0 0 0 0 17 22 2 3 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 31 2 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 29 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016743
DrugBank	DB09156
ChEMBL	CHEMBL1725
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01893
PubChem CID
ChEBI	63578
CAS Number	73334-07-3

Drug Properties

Molecular Weight	790.87
ALogP	1.1912
MLogP	1.9
XLogP	-0.135
HDA	11
HBD	6
Rotatable Bonds	23
TPSA	175.64
RO5 Violation	3