NPASS drugs

Drug Information

Drug ID:	NPD1574
Drug Name:	Amfenac
Molecular Formula:	C15H13NO3
Canonical SMILES:	OC(=O)Cc1cccc(c1N)C(=O)c1ccccc1
Standard InCHI:	InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
Standard InCHIKey:	SOYCMDCMZDHQFP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1574

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	128
0.1-0.2	849
0.2-0.3	3098
0.3-0.4	8732
0.4-0.5	12165
0.5-0.6	5428
0.6-0.7	450
0.7-0.8	35
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	0.8295	NPC72473
Intermediate Similarity	0.8295	NPC58827
Intermediate Similarity	0.8295	NPC307437
Intermediate Similarity	0.8175	NPC130931
Intermediate Similarity	0.8168	NPC477432
Intermediate Similarity	0.7874	NPC229353
Intermediate Similarity	0.7851	NPC172170
Intermediate Similarity	0.7786	NPC226794
Intermediate Similarity	0.7687	NPC122235
Intermediate Similarity	0.7664	NPC253476
Intermediate Similarity	0.7574	NPC316746
Intermediate Similarity	0.7521	NPC329556
Intermediate Similarity	0.75	NPC159722
Intermediate Similarity	0.75	NPC43218
Intermediate Similarity	0.75	NPC268534
Intermediate Similarity	0.7481	NPC150323
Intermediate Similarity	0.7466	NPC237649
Intermediate Similarity	0.7466	NPC300596
Intermediate Similarity	0.7447	NPC181527
Intermediate Similarity	0.7415	NPC241392
Intermediate Similarity	0.7372	NPC194562
Intermediate Similarity	0.7343	NPC43477
Intermediate Similarity	0.7234	NPC173295
Intermediate Similarity	0.7222	NPC316202
Intermediate Similarity	0.7218	NPC279385
Intermediate Similarity	0.7218	NPC179605
Intermediate Similarity	0.7211	NPC470579
Intermediate Similarity	0.7206	NPC205946
Intermediate Similarity	0.7174	NPC209389
Intermediate Similarity	0.7164	NPC103292
Intermediate Similarity	0.7164	NPC257490
Intermediate Similarity	0.7132	NPC317758
Intermediate Similarity	0.7123	NPC314287
Intermediate Similarity	0.7117	NPC470317
Intermediate Similarity	0.7111	NPC39818
Intermediate Similarity	0.7095	NPC259678
Intermediate Similarity	0.7059	NPC254698
Intermediate Similarity	0.7015	NPC291962
Intermediate Similarity	0.7015	NPC177684
Intermediate Similarity	0.7014	NPC316574
Remote Similarity	0.6984	NPC134120
Remote Similarity	0.6975	NPC110704
Remote Similarity	0.6963	NPC112373
Remote Similarity	0.6963	NPC258531
Remote Similarity	0.6963	NPC161956
Remote Similarity	0.6962	NPC182131
Remote Similarity	0.696	NPC255676
Remote Similarity	0.6954	NPC144691
Remote Similarity	0.6953	NPC318327
Remote Similarity	0.695	NPC314098
Remote Similarity	0.6943	NPC189116
Remote Similarity	0.6942	NPC172925
Remote Similarity	0.6923	NPC27904
Remote Similarity	0.6918	NPC181526
Remote Similarity	0.6918	NPC314252
Remote Similarity	0.6918	NPC472243
Remote Similarity	0.6914	NPC471743
Remote Similarity	0.6906	NPC314278
Remote Similarity	0.6884	NPC192533
Remote Similarity	0.6883	NPC114808
Remote Similarity	0.688	NPC25458
Remote Similarity	0.6864	NPC329064
Remote Similarity	0.6864	NPC313293
Remote Similarity	0.685	NPC105899
Remote Similarity	0.6835	NPC472244
Remote Similarity	0.6835	NPC470343
Remote Similarity	0.6824	NPC472241
Remote Similarity	0.6803	NPC242933
Remote Similarity	0.6794	NPC66208
Remote Similarity	0.6791	NPC158157
Remote Similarity	0.6767	NPC205652
Remote Similarity	0.6766	NPC471742
Remote Similarity	0.6765	NPC226143
Remote Similarity	0.6733	NPC130797
Remote Similarity	0.6733	NPC323798
Remote Similarity	0.673	NPC204867
Remote Similarity	0.672	NPC217621
Remote Similarity	0.6714	NPC474926
Remote Similarity	0.6694	NPC122493
Remote Similarity	0.6694	NPC10781
Remote Similarity	0.6694	NPC293628
Remote Similarity	0.6694	NPC324569
Remote Similarity	0.6692	NPC471721
Remote Similarity	0.6689	NPC315051
Remote Similarity	0.6689	NPC472242
Remote Similarity	0.6687	NPC475685
Remote Similarity	0.6687	NPC177261
Remote Similarity	0.6667	NPC40364
Remote Similarity	0.6667	NPC186128
Remote Similarity	0.6667	NPC37914
Remote Similarity	0.6643	NPC314431
Remote Similarity	0.6642	NPC186933
Remote Similarity	0.6642	NPC470550
Remote Similarity	0.6641	NPC249067
Remote Similarity	0.6641	NPC38262
Remote Similarity	0.6641	NPC329282
Remote Similarity	0.6617	NPC93287
Remote Similarity	0.6614	NPC304873
Remote Similarity	0.6608	NPC477998
Remote Similarity	0.6606	NPC8467
Remote Similarity	0.6604	NPC93653
Remote Similarity	0.66	NPC301702
Remote Similarity	0.66	NPC13696
Remote Similarity	0.6589	NPC172483
Remote Similarity	0.6587	NPC228435
Remote Similarity	0.6585	NPC261181
Remote Similarity	0.6581	NPC285773
Remote Similarity	0.6577	NPC238108
Remote Similarity	0.6567	NPC196673
Remote Similarity	0.6564	NPC472118
Remote Similarity	0.6564	NPC471778
Remote Similarity	0.6562	NPC475983
Remote Similarity	0.6562	NPC178681
Remote Similarity	0.6562	NPC247976
Remote Similarity	0.6562	NPC274443
Remote Similarity	0.656	NPC253423
Remote Similarity	0.6549	NPC322433
Remote Similarity	0.6545	NPC475594
Remote Similarity	0.6544	NPC147957
Remote Similarity	0.6536	NPC478039
Remote Similarity	0.6528	NPC472245
Remote Similarity	0.6525	NPC285394
Remote Similarity	0.6524	NPC318183
Remote Similarity	0.651	NPC319645
Remote Similarity	0.6508	NPC229242
Remote Similarity	0.6506	NPC475607
Remote Similarity	0.65	NPC322387
Remote Similarity	0.6494	NPC315829
Remote Similarity	0.6489	NPC203732
Remote Similarity	0.6484	NPC244427
Remote Similarity	0.6484	NPC222390
Remote Similarity	0.648	NPC61944
Remote Similarity	0.6475	NPC62765
Remote Similarity	0.6471	NPC95965
Remote Similarity	0.6467	NPC207554
Remote Similarity	0.6467	NPC474081
Remote Similarity	0.6467	NPC219848
Remote Similarity	0.6466	NPC474057
Remote Similarity	0.6466	NPC319579
Remote Similarity	0.6462	NPC476198
Remote Similarity	0.646	NPC199737
Remote Similarity	0.646	NPC257763
Remote Similarity	0.6453	NPC473815
Remote Similarity	0.6452	NPC291070
Remote Similarity	0.6452	NPC34243
Remote Similarity	0.6452	NPC246757
Remote Similarity	0.6446	NPC470548
Remote Similarity	0.6443	NPC287358
Remote Similarity	0.6443	NPC122553
Remote Similarity	0.6441	NPC273758
Remote Similarity	0.6434	NPC164859
Remote Similarity	0.6429	NPC472788
Remote Similarity	0.6429	NPC256268
Remote Similarity	0.6429	NPC475761
Remote Similarity	0.6429	NPC474041
Remote Similarity	0.6429	NPC289201
Remote Similarity	0.6429	NPC156021
Remote Similarity	0.6424	NPC471164
Remote Similarity	0.642	NPC476206
Remote Similarity	0.642	NPC476257
Remote Similarity	0.642	NPC259791
Remote Similarity	0.642	NPC198205
Remote Similarity	0.642	NPC476212
Remote Similarity	0.642	NPC21483
Remote Similarity	0.642	NPC476256
Remote Similarity	0.642	NPC476207
Remote Similarity	0.642	NPC476205
Remote Similarity	0.642	NPC476129
Remote Similarity	0.6418	NPC292834
Remote Similarity	0.6418	NPC158282
Remote Similarity	0.6412	NPC100767
Remote Similarity	0.6412	NPC243058
Remote Similarity	0.641	NPC12936
Remote Similarity	0.641	NPC273033
Remote Similarity	0.6408	NPC318067
Remote Similarity	0.6407	NPC84347
Remote Similarity	0.6406	NPC42211
Remote Similarity	0.6405	NPC136002
Remote Similarity	0.64	NPC83214
Remote Similarity	0.64	NPC471316
Remote Similarity	0.6398	NPC322644
Remote Similarity	0.6397	NPC476357
Remote Similarity	0.6391	NPC283810
Remote Similarity	0.6384	NPC476218
Remote Similarity	0.6384	NPC108804
Remote Similarity	0.6383	NPC167323
Remote Similarity	0.6383	NPC269923
Remote Similarity	0.638	NPC52059
Remote Similarity	0.638	NPC470069
Remote Similarity	0.6374	NPC203635
Remote Similarity	0.637	NPC143768
Remote Similarity	0.6369	NPC9475
Remote Similarity	0.6364	NPC141523
Remote Similarity	0.6364	NPC37584
Remote Similarity	0.6364	NPC211439
Remote Similarity	0.6364	NPC249811
Remote Similarity	0.6358	NPC88970
Remote Similarity	0.6357	NPC284477
Remote Similarity	0.635	NPC160179
Remote Similarity	0.6348	NPC198390

Drug Structure

NPD1574 OpenBabel08211701082D 22 23 0 0 0 0 0 0 0 0999 V2000 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 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 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 -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 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 -2.5981 -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 0.0000 0.0000 C 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 -3.4641 -0.0000 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	7565
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	255.09
ALogP	-1.2187
MLogP	2.67
XLogP	3.883
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	80.39
RO5 Violation	0