NPASS drugs

Drug Information

Drug ID:	NPD734
Drug Name:	Iocetamic Acid
Molecular Formula:	C12H13I3N2O3
Canonical SMILES:	CC(C(=O)O)CN(c1c(I)cc(c(c1I)N)I)C(=O)C
Standard InCHI:	InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
Standard InCHIKey:	GSVQIUGOUKJHRC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD734

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	77
0.1-0.2	2513
0.2-0.3	15996
0.3-0.4	8868
0.4-0.5	2860
0.5-0.6	548
0.6-0.7	28
0.7-0.8	0
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
Remote Similarity	0.6897	NPC75496
Remote Similarity	0.6763	NPC315224
Remote Similarity	0.6695	NPC326792
Remote Similarity	0.6504	NPC20322
Remote Similarity	0.6444	NPC322433
Remote Similarity	0.6376	NPC154602
Remote Similarity	0.6333	NPC285381
Remote Similarity	0.6306	NPC134825
Remote Similarity	0.625	NPC130251
Remote Similarity	0.6241	NPC316582
Remote Similarity	0.6241	NPC316104
Remote Similarity	0.6241	NPC162417
Remote Similarity	0.6212	NPC228515
Remote Similarity	0.6207	NPC301760
Remote Similarity	0.6179	NPC474430
Remote Similarity	0.6136	NPC31651
Remote Similarity	0.6131	NPC472244
Remote Similarity	0.6131	NPC470343
Remote Similarity	0.6127	NPC253476
Remote Similarity	0.6111	NPC287358
Remote Similarity	0.6098	NPC291610
Remote Similarity	0.6096	NPC22082
Remote Similarity	0.6096	NPC186284
Remote Similarity	0.608	NPC313362
Remote Similarity	0.6053	NPC243756
Remote Similarity	0.6053	NPC229477
Remote Similarity	0.6018	NPC15839
Remote Similarity	0.6013	NPC122106
Remote Similarity	0.5987	NPC309531
Remote Similarity	0.5987	NPC472102
Remote Similarity	0.5986	NPC43477
Remote Similarity	0.5986	NPC470301
Remote Similarity	0.5982	NPC307456
Remote Similarity	0.5971	NPC250476
Remote Similarity	0.5957	NPC472245
Remote Similarity	0.5915	NPC314098
Remote Similarity	0.5915	NPC231382
Remote Similarity	0.5906	NPC469537
Remote Similarity	0.589	NPC122553
Remote Similarity	0.5878	NPC471164
Remote Similarity	0.5845	NPC314431
Remote Similarity	0.5833	NPC57051
Remote Similarity	0.5823	NPC36495
Remote Similarity	0.5812	NPC262295
Remote Similarity	0.5811	NPC315051
Remote Similarity	0.5811	NPC204156
Remote Similarity	0.5811	NPC242933
Remote Similarity	0.5809	NPC177684
Remote Similarity	0.5809	NPC291962
Remote Similarity	0.5798	NPC92689
Remote Similarity	0.5779	NPC473329
Remote Similarity	0.5775	NPC150863
Remote Similarity	0.5766	NPC161956
Remote Similarity	0.5766	NPC258531
Remote Similarity	0.5766	NPC112373
Remote Similarity	0.5764	NPC476687
Remote Similarity	0.5764	NPC476689
Remote Similarity	0.5764	NPC476685
Remote Similarity	0.5755	NPC254698
Remote Similarity	0.5753	NPC173295
Remote Similarity	0.575	NPC472117
Remote Similarity	0.575	NPC472101
Remote Similarity	0.575	NPC472120
Remote Similarity	0.5743	NPC469560
Remote Similarity	0.5734	NPC194562
Remote Similarity	0.5734	NPC187231
Remote Similarity	0.5734	NPC280807
Remote Similarity	0.5725	NPC257490
Remote Similarity	0.5714	NPC189116
Remote Similarity	0.5714	NPC328270
Remote Similarity	0.5714	NPC471123
Remote Similarity	0.5704	NPC313673
Remote Similarity	0.5696	NPC469536
Remote Similarity	0.5696	NPC84317
Remote Similarity	0.5693	NPC226143
Remote Similarity	0.5687	NPC68650
Remote Similarity	0.5687	NPC225319
Remote Similarity	0.5686	NPC324445
Remote Similarity	0.5686	NPC478039
Remote Similarity	0.5679	NPC472106
Remote Similarity	0.5667	NPC78154
Remote Similarity	0.5658	NPC314186
Remote Similarity	0.5656	NPC476483
Remote Similarity	0.5655	NPC53044
Remote Similarity	0.5655	NPC207428
Remote Similarity	0.5652	NPC282339
Remote Similarity	0.5652	NPC179605
Remote Similarity	0.5652	NPC99632
Remote Similarity	0.5652	NPC279385
Remote Similarity	0.5649	NPC212799
Remote Similarity	0.5646	NPC300299
Remote Similarity	0.5641	NPC314223
Remote Similarity	0.5636	NPC292265
Remote Similarity	0.563	NPC297532
Remote Similarity	0.5625	NPC154478
Remote Similarity	0.5625	NPC275467
Remote Similarity	0.5612	NPC103292
Remote Similarity	0.5608	NPC267508
Remote Similarity	0.5608	NPC325599
Remote Similarity	0.5605	NPC117032
Remote Similarity	0.56	NPC472243

Drug Structure

NPD734 OpenBabel08201723412D 23 23 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 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 2.5981 -0.5000 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 -1.7321 1.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -2.5981 -0.5000 0.0000 N 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 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010247
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	613.81
ALogP	2.9521
MLogP	1.9
XLogP	2.889
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	83.63
RO5 Violation	0