NPASS drugs

Drug Information

Drug ID:	NPD23
Drug Name:	Technetium (99Mtc) Etifenin
Molecular Formula:	2C16H22N2O5.Tc
Canonical SMILES:	CCc1cccc(c1N=C(CN(CC(=O)O)CC(=O)O)O)CC.CCc1cccc(c1N=C(CN(CC(=O)[O-])CC(=O)[O-])[O-])CC.[99Tc+3]
Standard InCHI:	InChI=1S/2C16H22N2O5.Tc/c21-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23;/h25-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;;+3/p-3/i;;1+1
Standard InCHIKey:	UWBDZLSLZZGHFD-FCHARDOESA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD23

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	75
0.1-0.2	893
0.2-0.3	6518
0.3-0.4	14392
0.4-0.5	6673
0.5-0.6	1956
0.6-0.7	379
0.7-0.8	4
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	0.7664	NPC78154
Intermediate Similarity	0.7222	NPC316582
Intermediate Similarity	0.7064	NPC473031
Intermediate Similarity	0.7063	NPC228515
Remote Similarity	0.6983	NPC12730
Remote Similarity	0.6937	NPC470877
Remote Similarity	0.6917	NPC327481
Remote Similarity	0.6897	NPC322598
Remote Similarity	0.6875	NPC471307
Remote Similarity	0.6875	NPC209764
Remote Similarity	0.6875	NPC141139
Remote Similarity	0.6875	NPC121872
Remote Similarity	0.6875	NPC78041
Remote Similarity	0.6875	NPC159178
Remote Similarity	0.6875	NPC74936
Remote Similarity	0.687	NPC25565
Remote Similarity	0.6855	NPC474584
Remote Similarity	0.6853	NPC478039
Remote Similarity	0.6847	NPC325441
Remote Similarity	0.6833	NPC476198
Remote Similarity	0.6831	NPC314186
Remote Similarity	0.6822	NPC307456
Remote Similarity	0.681	NPC475439
Remote Similarity	0.681	NPC473501
Remote Similarity	0.6807	NPC164859
Remote Similarity	0.6807	NPC178681
Remote Similarity	0.6806	NPC254798
Remote Similarity	0.6794	NPC283130
Remote Similarity	0.6794	NPC328683
Remote Similarity	0.6791	NPC150863
Remote Similarity	0.6772	NPC239357
Remote Similarity	0.6772	NPC470544
Remote Similarity	0.6767	NPC322433
Remote Similarity	0.6763	NPC287358
Remote Similarity	0.6746	NPC205652
Remote Similarity	0.6746	NPC470550
Remote Similarity	0.6742	NPC317758
Remote Similarity	0.6726	NPC258627
Remote Similarity	0.6719	NPC470545
Remote Similarity	0.6719	NPC192209
Remote Similarity	0.6716	NPC476950
Remote Similarity	0.6697	NPC15839
Remote Similarity	0.6696	NPC476483
Remote Similarity	0.6696	NPC111233
Remote Similarity	0.6696	NPC471309
Remote Similarity	0.6694	NPC319579
Remote Similarity	0.6692	NPC317564
Remote Similarity	0.6692	NPC470343
Remote Similarity	0.6692	NPC472244
Remote Similarity	0.6667	NPC202613
Remote Similarity	0.6667	NPC220698
Remote Similarity	0.6667	NPC245259
Remote Similarity	0.6667	NPC187036
Remote Similarity	0.6667	NPC313352
Remote Similarity	0.6667	NPC164802
Remote Similarity	0.6667	NPC470546
Remote Similarity	0.6667	NPC264580
Remote Similarity	0.6667	NPC35850
Remote Similarity	0.6667	NPC471317
Remote Similarity	0.6667	NPC310467
Remote Similarity	0.6667	NPC276949
Remote Similarity	0.664	NPC329011
Remote Similarity	0.6638	NPC161972
Remote Similarity	0.6638	NPC303045
Remote Similarity	0.6618	NPC314431
Remote Similarity	0.6618	NPC472245
Remote Similarity	0.6618	NPC280807
Remote Similarity	0.6614	NPC33742
Remote Similarity	0.6607	NPC471638
Remote Similarity	0.6601	NPC189116
Remote Similarity	0.6593	NPC478079
Remote Similarity	0.6589	NPC169328
Remote Similarity	0.6589	NPC313449
Remote Similarity	0.6583	NPC329375
Remote Similarity	0.6583	NPC291610
Remote Similarity	0.6577	NPC3210
Remote Similarity	0.6567	NPC101719
Remote Similarity	0.6565	NPC476990
Remote Similarity	0.6565	NPC200964
Remote Similarity	0.6562	NPC197470
Remote Similarity	0.6557	NPC67043
Remote Similarity	0.6556	NPC104345
Remote Similarity	0.6549	NPC243162
Remote Similarity	0.6549	NPC12429
Remote Similarity	0.6538	NPC237420
Remote Similarity	0.6538	NPC314992
Remote Similarity	0.6535	NPC296163
Remote Similarity	0.6533	NPC473297
Remote Similarity	0.6525	NPC472258
Remote Similarity	0.6525	NPC122553
Remote Similarity	0.6525	NPC311242
Remote Similarity	0.6522	NPC226438
Remote Similarity	0.6519	NPC477937
Remote Similarity	0.6518	NPC203076
Remote Similarity	0.6515	NPC71684
Remote Similarity	0.6515	NPC202521
Remote Similarity	0.6512	NPC2265
Remote Similarity	0.6512	NPC147957
Remote Similarity	0.6504	NPC45033
Remote Similarity	0.6504	NPC191215
Remote Similarity	0.6504	NPC274089
Remote Similarity	0.6503	NPC468984
Remote Similarity	0.6503	NPC316202
Remote Similarity	0.6493	NPC222466
Remote Similarity	0.6493	NPC22746
Remote Similarity	0.6489	NPC177684
Remote Similarity	0.6489	NPC291962
Remote Similarity	0.6475	NPC113326
Remote Similarity	0.6475	NPC88267
Remote Similarity	0.6475	NPC194390
Remote Similarity	0.6475	NPC224610
Remote Similarity	0.6471	NPC58827
Remote Similarity	0.6471	NPC72473
Remote Similarity	0.6471	NPC307437
Remote Similarity	0.6466	NPC252878
Remote Similarity	0.6463	NPC13470
Remote Similarity	0.6457	NPC273814
Remote Similarity	0.6455	NPC14326
Remote Similarity	0.6454	NPC325599
Remote Similarity	0.6447	NPC211525
Remote Similarity	0.6447	NPC153694
Remote Similarity	0.6444	NPC474926
Remote Similarity	0.6441	NPC471320
Remote Similarity	0.6441	NPC471319
Remote Similarity	0.6439	NPC478016
Remote Similarity	0.6439	NPC80150
Remote Similarity	0.6439	NPC478014
Remote Similarity	0.6439	NPC161956
Remote Similarity	0.6439	NPC478015
Remote Similarity	0.6439	NPC477061
Remote Similarity	0.6439	NPC45777
Remote Similarity	0.6439	NPC112373
Remote Similarity	0.6439	NPC258531
Remote Similarity	0.6434	NPC288232
Remote Similarity	0.6423	NPC143516
Remote Similarity	0.6419	NPC477974
Remote Similarity	0.6418	NPC46427
Remote Similarity	0.6418	NPC6975
Remote Similarity	0.6414	NPC314287
Remote Similarity	0.6414	NPC478040
Remote Similarity	0.6405	NPC263709
Remote Similarity	0.6405	NPC63210
Remote Similarity	0.6405	NPC97380
Remote Similarity	0.6405	NPC310403
Remote Similarity	0.6405	NPC243673
Remote Similarity	0.6405	NPC148468
Remote Similarity	0.6395	NPC259678
Remote Similarity	0.6389	NPC43477
Remote Similarity	0.6385	NPC14672
Remote Similarity	0.6385	NPC285926
Remote Similarity	0.6385	NPC315276
Remote Similarity	0.6385	NPC313673
Remote Similarity	0.6377	NPC194562
Remote Similarity	0.6371	NPC130898
Remote Similarity	0.6371	NPC474804
Remote Similarity	0.6371	NPC474973
Remote Similarity	0.6371	NPC471447
Remote Similarity	0.6364	NPC68650
Remote Similarity	0.6364	NPC226143
Remote Similarity	0.6356	NPC58674
Remote Similarity	0.6355	NPC271642
Remote Similarity	0.635	NPC319766
Remote Similarity	0.6341	NPC275467
Remote Similarity	0.6338	NPC68865
Remote Similarity	0.6331	NPC316746
Remote Similarity	0.6324	NPC325013
Remote Similarity	0.6324	NPC205946
Remote Similarity	0.6323	NPC289776
Remote Similarity	0.6323	NPC133470
Remote Similarity	0.6323	NPC191863
Remote Similarity	0.6319	NPC269398
Remote Similarity	0.6319	NPC263493
Remote Similarity	0.6316	NPC262295
Remote Similarity	0.6316	NPC27833
Remote Similarity	0.6316	NPC161827
Remote Similarity	0.6316	NPC190663
Remote Similarity	0.6312	NPC469938
Remote Similarity	0.6304	NPC101372
Remote Similarity	0.6304	NPC473322
Remote Similarity	0.6296	NPC35996
Remote Similarity	0.6294	NPC476133
Remote Similarity	0.6294	NPC132636
Remote Similarity	0.6294	NPC470884
Remote Similarity	0.6294	NPC92784
Remote Similarity	0.6294	NPC98424
Remote Similarity	0.6294	NPC178662
Remote Similarity	0.6293	NPC316108
Remote Similarity	0.6293	NPC172128
Remote Similarity	0.629	NPC473418
Remote Similarity	0.6286	NPC53044
Remote Similarity	0.6286	NPC246079
Remote Similarity	0.6276	NPC471574
Remote Similarity	0.6276	NPC470301
Remote Similarity	0.6276	NPC139326
Remote Similarity	0.6276	NPC161069
Remote Similarity	0.6271	NPC469330
Remote Similarity	0.6269	NPC257490
Remote Similarity	0.6268	NPC300299
Remote Similarity	0.6267	NPC187951
Remote Similarity	0.6266	NPC469462

Drug Structure

NPD23 OpenBabel08201723032D 50 49 0 0 0 0 0 0 0 0999 V2000 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 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 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 3.0981 -5.0000 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 3.9641 -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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -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 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.7583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 0.3471 0.0000 Tc 0 1 0 0 0 15 0 0 0 0 0 0 10.1603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 3 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 31 41 1 0 0 0 0 32 37 1 0 0 0 0 32 41 1 0 0 0 0 33 38 1 0 0 0 0 33 41 1 0 0 0 0 34 39 2 0 0 0 0 35 39 1 0 0 0 0 36 40 2 3 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 38 46 1 0 0 0 0 39 40 1 0 0 0 0 42 48 1 0 0 0 0 44 49 1 0 0 0 0 46 50 1 0 0 0 0 M ISO 1 47 99 M CHG 4 19 -1 21 -1 23 -1 47 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	322.15
ALogP	-0.5396
MLogP	2.45
XLogP	2.491
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	110.43
RO5 Violation	0