NPASS drugs

Drug Information

Drug ID:	NPD3030
Drug Name:	Ioflupane I-123
Molecular Formula:	C18H23FINO2
Canonical SMILES:	FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)[123I])C(=O)OC
Standard InCHI:	InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4
Standard InCHIKey:	HXWLAJVUJSVENX-HFIFKADTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3030

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	97
0.1-0.2	634
0.2-0.3	2128
0.3-0.4	10282
0.4-0.5	14661
0.5-0.6	2736
0.6-0.7	335
0.7-0.8	12
0.8-0.85	5
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	0.8	NPC213126
Intermediate Similarity	0.8	NPC317474
Intermediate Similarity	0.8	NPC291027
Intermediate Similarity	0.8	NPC84281
Intermediate Similarity	0.8	NPC169485
Intermediate Similarity	0.7836	NPC281104
Intermediate Similarity	0.7667	NPC158854
Intermediate Similarity	0.7576	NPC69496
Intermediate Similarity	0.7414	NPC322598
Intermediate Similarity	0.7407	NPC233910
Intermediate Similarity	0.7407	NPC245836
Intermediate Similarity	0.7405	NPC474847
Intermediate Similarity	0.7348	NPC65310
Intermediate Similarity	0.7308	NPC26285
Intermediate Similarity	0.7211	NPC478076
Intermediate Similarity	0.7049	NPC167336
Intermediate Similarity	0.7047	NPC161827
Remote Similarity	0.6974	NPC225319
Remote Similarity	0.6954	NPC153694
Remote Similarity	0.6954	NPC211525
Remote Similarity	0.6928	NPC99632
Remote Similarity	0.6928	NPC282339
Remote Similarity	0.6911	NPC476198
Remote Similarity	0.6908	NPC310403
Remote Similarity	0.6908	NPC263709
Remote Similarity	0.6908	NPC97380
Remote Similarity	0.6908	NPC243673
Remote Similarity	0.6908	NPC148468
Remote Similarity	0.6908	NPC63210
Remote Similarity	0.6875	NPC471516
Remote Similarity	0.6853	NPC263493
Remote Similarity	0.6853	NPC269398
Remote Similarity	0.6839	NPC470069
Remote Similarity	0.6839	NPC52059
Remote Similarity	0.6828	NPC209509
Remote Similarity	0.6815	NPC285394
Remote Similarity	0.681	NPC84288
Remote Similarity	0.6809	NPC475598
Remote Similarity	0.6809	NPC9687
Remote Similarity	0.6809	NPC475318
Remote Similarity	0.6809	NPC474855
Remote Similarity	0.6809	NPC118099
Remote Similarity	0.6809	NPC151706
Remote Similarity	0.6809	NPC293377
Remote Similarity	0.6809	NPC273907
Remote Similarity	0.6809	NPC260045
Remote Similarity	0.6809	NPC76785
Remote Similarity	0.6809	NPC476102
Remote Similarity	0.6809	NPC79465
Remote Similarity	0.6809	NPC49577
Remote Similarity	0.6809	NPC474787
Remote Similarity	0.6809	NPC474811
Remote Similarity	0.6809	NPC90194
Remote Similarity	0.6797	NPC193410
Remote Similarity	0.6777	NPC12730
Remote Similarity	0.6774	NPC473418
Remote Similarity	0.6774	NPC67043
Remote Similarity	0.6763	NPC157311
Remote Similarity	0.6761	NPC471264
Remote Similarity	0.6761	NPC471265
Remote Similarity	0.6753	NPC248117
Remote Similarity	0.6753	NPC474058
Remote Similarity	0.6732	NPC61013
Remote Similarity	0.6732	NPC113946
Remote Similarity	0.6714	NPC8761
Remote Similarity	0.6714	NPC44805
Remote Similarity	0.6713	NPC98424
Remote Similarity	0.6713	NPC470884
Remote Similarity	0.6713	NPC178662
Remote Similarity	0.6713	NPC476133
Remote Similarity	0.6713	NPC92784
Remote Similarity	0.6711	NPC473297
Remote Similarity	0.6692	NPC33742
Remote Similarity	0.669	NPC161069
Remote Similarity	0.6689	NPC68967
Remote Similarity	0.6688	NPC472114
Remote Similarity	0.6688	NPC472115
Remote Similarity	0.6667	NPC71933
Remote Similarity	0.6667	NPC89923
Remote Similarity	0.6667	NPC105114
Remote Similarity	0.6667	NPC152850
Remote Similarity	0.6667	NPC239990
Remote Similarity	0.6646	NPC223595
Remote Similarity	0.6646	NPC224970
Remote Similarity	0.6646	NPC167724
Remote Similarity	0.6644	NPC476978
Remote Similarity	0.6642	NPC80150
Remote Similarity	0.6642	NPC200964
Remote Similarity	0.6641	NPC197470
Remote Similarity	0.6639	NPC7435
Remote Similarity	0.6625	NPC476425
Remote Similarity	0.6618	NPC6975
Remote Similarity	0.6617	NPC310467
Remote Similarity	0.6612	NPC293628
Remote Similarity	0.6612	NPC324569
Remote Similarity	0.6612	NPC122493
Remote Similarity	0.6612	NPC10781
Remote Similarity	0.6612	NPC226041
Remote Similarity	0.6607	NPC231986
Remote Similarity	0.6599	NPC5620
Remote Similarity	0.6594	NPC136453
Remote Similarity	0.6591	NPC315276
Remote Similarity	0.6591	NPC14672
Remote Similarity	0.6591	NPC285926
Remote Similarity	0.6581	NPC133817
Remote Similarity	0.6581	NPC36495
Remote Similarity	0.6581	NPC476443
Remote Similarity	0.6577	NPC240848
Remote Similarity	0.6562	NPC292758
Remote Similarity	0.6562	NPC65855
Remote Similarity	0.6552	NPC239762
Remote Similarity	0.6552	NPC163392
Remote Similarity	0.6549	NPC313663
Remote Similarity	0.6543	NPC476441
Remote Similarity	0.6541	NPC169328
Remote Similarity	0.6538	NPC474584
Remote Similarity	0.6533	NPC2501
Remote Similarity	0.6525	NPC255447
Remote Similarity	0.6522	NPC210415
Remote Similarity	0.6522	NPC298851
Remote Similarity	0.6522	NPC276993
Remote Similarity	0.6522	NPC21752
Remote Similarity	0.6522	NPC293255
Remote Similarity	0.6522	NPC181138
Remote Similarity	0.6519	NPC190663
Remote Similarity	0.6516	NPC123241
Remote Similarity	0.6513	NPC122590
Remote Similarity	0.6512	NPC319579
Remote Similarity	0.651	NPC138775
Remote Similarity	0.6504	NPC221825
Remote Similarity	0.65	NPC473322
Remote Similarity	0.6497	NPC293458
Remote Similarity	0.6496	NPC474082
Remote Similarity	0.6496	NPC175726
Remote Similarity	0.6491	NPC44830
Remote Similarity	0.6491	NPC288903
Remote Similarity	0.6489	NPC276949
Remote Similarity	0.6489	NPC35850
Remote Similarity	0.6486	NPC322878
Remote Similarity	0.6486	NPC313867
Remote Similarity	0.6486	NPC316008
Remote Similarity	0.648	NPC164859
Remote Similarity	0.6478	NPC279527
Remote Similarity	0.6478	NPC214960
Remote Similarity	0.6475	NPC124776
Remote Similarity	0.6471	NPC202521
Remote Similarity	0.6471	NPC86987
Remote Similarity	0.6463	NPC57976
Remote Similarity	0.6462	NPC329011
Remote Similarity	0.6457	NPC474111
Remote Similarity	0.6457	NPC329705
Remote Similarity	0.6457	NPC191215
Remote Similarity	0.6457	NPC327481
Remote Similarity	0.6457	NPC274089
Remote Similarity	0.6452	NPC29285
Remote Similarity	0.6447	NPC162104
Remote Similarity	0.6443	NPC262077
Remote Similarity	0.6443	NPC314358
Remote Similarity	0.6442	NPC203202
Remote Similarity	0.6442	NPC264482
Remote Similarity	0.6441	NPC9822
Remote Similarity	0.6439	NPC472164
Remote Similarity	0.6424	NPC129666
Remote Similarity	0.6423	NPC160493
Remote Similarity	0.6419	NPC52748
Remote Similarity	0.6419	NPC315283
Remote Similarity	0.6419	NPC475128
Remote Similarity	0.6419	NPC314388
Remote Similarity	0.641	NPC322387
Remote Similarity	0.6408	NPC130309
Remote Similarity	0.6403	NPC47667
Remote Similarity	0.64	NPC329761
Remote Similarity	0.64	NPC474112
Remote Similarity	0.64	NPC225648
Remote Similarity	0.6397	NPC478014
Remote Similarity	0.6397	NPC478016
Remote Similarity	0.6397	NPC478015
Remote Similarity	0.6397	NPC476990
Remote Similarity	0.6392	NPC472101
Remote Similarity	0.6392	NPC472120
Remote Similarity	0.6392	NPC472121
Remote Similarity	0.6391	NPC473573
Remote Similarity	0.6391	NPC188010
Remote Similarity	0.6389	NPC248283
Remote Similarity	0.6387	NPC70940
Remote Similarity	0.6387	NPC86670
Remote Similarity	0.6387	NPC274455
Remote Similarity	0.6379	NPC294134
Remote Similarity	0.6377	NPC35996
Remote Similarity	0.6376	NPC315266
Remote Similarity	0.6375	NPC278887
Remote Similarity	0.6364	NPC6974
Remote Similarity	0.6364	NPC246913
Remote Similarity	0.6364	NPC474974
Remote Similarity	0.6364	NPC218594
Remote Similarity	0.6364	NPC99043
Remote Similarity	0.6351	NPC139326
Remote Similarity	0.635	NPC56634
Remote Similarity	0.6348	NPC270507
Remote Similarity	0.6346	NPC197743

Drug Structure

NPD3030 OpenBabel08211702562D 23 25 0 0 1 0 0 0 0 0999 V2000 -0.4366 -3.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 1.2071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9588 -0.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8231 -0.8902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1794 -1.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4365 -2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -1.4822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -2.3750 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 20 1 0 0 0 0 14 7 1 6 0 0 0 14 21 1 0 0 0 0 15 12 1 1 0 0 0 15 17 1 0 0 0 0 16 8 1 6 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 1 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 M ISO 1 20 123 M END $$$$

External Identifiers

TTD
DrugBank	DB08824
ChEMBL	CHEMBL2096623
IUPHAR/BPS	7653
PharmaGKB
KEGG Drug	D10014
PubChem CID
ChEBI	68855
CAS Number	155798-07-5

Drug Properties

Molecular Weight	431.08
ALogP	1.0592
MLogP	2.89
XLogP	4.86
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	29.54
RO5 Violation	0