NPASS drugs

Drug Information

Drug ID:	NPD1701
Drug Name:	Technetium Tc 99m Mebrofenin
Molecular Formula:	C15H19BrN2O5.Tc
Canonical SMILES:	OC(=O)CN(CC(=Nc1c(C)cc(c(c1C)Br)C)O)CC(=O)O.[100Tc]
Standard InCHI:	InChI=1S/C15H19BrN2O5.Tc/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23;/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23);/i;1+2
Standard InCHIKey:	JLJSYHOPCNWUNE-NLQOEHMXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1701

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	98
0.1-0.2	1857
0.2-0.3	11343
0.3-0.4	12623
0.4-0.5	4141
0.5-0.6	813
0.6-0.7	15
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	0.6639	NPC78154
Remote Similarity	0.6622	NPC267508
Remote Similarity	0.6429	NPC130797
Remote Similarity	0.6268	NPC316582
Remote Similarity	0.6233	NPC322433
Remote Similarity	0.6144	NPC287358
Remote Similarity	0.6139	NPC478039
Remote Similarity	0.6125	NPC13526
Remote Similarity	0.6115	NPC314186
Remote Similarity	0.608	NPC111233
Remote Similarity	0.604	NPC150863
Remote Similarity	0.6027	NPC283130
Remote Similarity	0.6027	NPC328683
Remote Similarity	0.6023	NPC288074
Remote Similarity	0.6014	NPC228515
Remote Similarity	0.5985	NPC12730
Remote Similarity	0.5959	NPC132146
Remote Similarity	0.5956	NPC327481
Remote Similarity	0.5946	NPC472244
Remote Similarity	0.5946	NPC470343
Remote Similarity	0.593	NPC64055
Remote Similarity	0.5926	NPC2272
Remote Similarity	0.5909	NPC322598
Remote Similarity	0.5902	NPC307456
Remote Similarity	0.5901	NPC254798
Remote Similarity	0.5894	NPC280807
Remote Similarity	0.5894	NPC314431
Remote Similarity	0.5894	NPC472245
Remote Similarity	0.5886	NPC276540
Remote Similarity	0.5886	NPC233050
Remote Similarity	0.5882	NPC476198
Remote Similarity	0.5878	NPC317758
Remote Similarity	0.5874	NPC239357
Remote Similarity	0.5873	NPC473031
Remote Similarity	0.587	NPC164802
Remote Similarity	0.5862	NPC121903
Remote Similarity	0.5852	NPC164859
Remote Similarity	0.5852	NPC178681
Remote Similarity	0.5845	NPC205652
Remote Similarity	0.5845	NPC470550
Remote Similarity	0.5839	NPC474926
Remote Similarity	0.5839	NPC205946
Remote Similarity	0.5838	NPC262898
Remote Similarity	0.5833	NPC122553
Remote Similarity	0.5827	NPC325441
Remote Similarity	0.5823	NPC316811
Remote Similarity	0.5822	NPC317564
Remote Similarity	0.5822	NPC258787
Remote Similarity	0.5822	NPC161052
Remote Similarity	0.5819	NPC243381
Remote Similarity	0.5819	NPC275292
Remote Similarity	0.5816	NPC474584
Remote Similarity	0.5806	NPC15839
Remote Similarity	0.5789	NPC109447
Remote Similarity	0.5784	NPC179701
Remote Similarity	0.5783	NPC473297
Remote Similarity	0.5781	NPC470877
Remote Similarity	0.5765	NPC189116
Remote Similarity	0.5764	NPC470544
Remote Similarity	0.5762	NPC476950
Remote Similarity	0.5759	NPC243162
Remote Similarity	0.5758	NPC25565
Remote Similarity	0.575	NPC478040
Remote Similarity	0.5745	NPC329011
Remote Similarity	0.5742	NPC313352
Remote Similarity	0.5741	NPC259678
Remote Similarity	0.5736	NPC209764
Remote Similarity	0.5736	NPC258627
Remote Similarity	0.5736	NPC121872
Remote Similarity	0.5736	NPC159178
Remote Similarity	0.5736	NPC78041
Remote Similarity	0.5736	NPC141139
Remote Similarity	0.5736	NPC471307
Remote Similarity	0.5736	NPC74936
Remote Similarity	0.5725	NPC476483
Remote Similarity	0.5724	NPC470545
Remote Similarity	0.5724	NPC192209
Remote Similarity	0.5723	NPC141926
Remote Similarity	0.5723	NPC43477
Remote Similarity	0.5714	NPC473501
Remote Similarity	0.5714	NPC475439
Remote Similarity	0.5714	NPC104345
Remote Similarity	0.5696	NPC83214
Remote Similarity	0.5696	NPC319645
Remote Similarity	0.5694	NPC197470
Remote Similarity	0.5692	NPC245259
Remote Similarity	0.5685	NPC264580
Remote Similarity	0.5685	NPC310467
Remote Similarity	0.5685	NPC470546
Remote Similarity	0.5685	NPC220698
Remote Similarity	0.5682	NPC303045
Remote Similarity	0.5682	NPC161972
Remote Similarity	0.568	NPC6436
Remote Similarity	0.5674	NPC319579
Remote Similarity	0.5664	NPC276949
Remote Similarity	0.5664	NPC187036
Remote Similarity	0.5664	NPC35850
Remote Similarity	0.5664	NPC296163
Remote Similarity	0.5662	NPC329375
Remote Similarity	0.5662	NPC291610
Remote Similarity	0.5658	NPC307437
Remote Similarity	0.5658	NPC478079
Remote Similarity	0.5658	NPC72473
Remote Similarity	0.5658	NPC58827
Remote Similarity	0.5655	NPC2265
Remote Similarity	0.5652	NPC243716
Remote Similarity	0.5652	NPC67043
Remote Similarity	0.5646	NPC226143
Remote Similarity	0.5641	NPC243404
Remote Similarity	0.564	NPC2165
Remote Similarity	0.5629	NPC101719
Remote Similarity	0.5625	NPC316202
Remote Similarity	0.5625	NPC468984
Remote Similarity	0.5625	NPC33742
Remote Similarity	0.5625	NPC471638
Remote Similarity	0.5621	NPC153694
Remote Similarity	0.5621	NPC211525
Remote Similarity	0.562	NPC202613
Remote Similarity	0.562	NPC471317
Remote Similarity	0.5616	NPC169328
Remote Similarity	0.5616	NPC313449
Remote Similarity	0.561	NPC13470
Remote Similarity	0.5608	NPC476990
Remote Similarity	0.5608	NPC200964
Remote Similarity	0.5606	NPC471309

Drug Structure

NPD1701 OpenBabel08211701082D 27 26 0 0 0 0 0 0 0 0999 V2000 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -2.3114 0.0000 Tc 0 0 0 0 0 15 0 0 0 0 0 0 3.0981 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 3 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 M ISO 1 24 100 M END $$$$

External Identifiers

TTD
DrugBank	DB09137
ChEMBL	CHEMBL2110555
IUPHAR/BPS
PharmaGKB
KEGG Drug	D06037
PubChem CID
ChEBI
CAS Number	1415247-71-0

Drug Properties

Molecular Weight	386.05
ALogP	1.6614
MLogP	2.23
XLogP	1.688
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	110.43
RO5 Violation	0