NPASS drugs

Drug Information

Drug ID:	NPD1189
Drug Name:	Flufenamic Acid
Molecular Formula:	C14H10F3NO2
Canonical SMILES:	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
Standard InCHIKey:	LPEPZBJOKDYZAD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1189

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	180
0.1-0.2	1525
0.2-0.3	6245
0.3-0.4	7805
0.4-0.5	11852
0.5-0.6	2862
0.6-0.7	358
0.7-0.8	57
0.8-0.85	4
0.85-0.9	2
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
High Similarity	0.8897	NPC253476
High Similarity	0.8652	NPC43477
Intermediate Similarity	0.8485	NPC130931
Intermediate Similarity	0.8298	NPC173295
Intermediate Similarity	0.8258	NPC182131
Intermediate Similarity	0.806	NPC229353
Intermediate Similarity	0.7971	NPC226794
Intermediate Similarity	0.7945	NPC242933
Intermediate Similarity	0.7943	NPC194562
Intermediate Similarity	0.7881	NPC300596
Intermediate Similarity	0.7881	NPC237649
Intermediate Similarity	0.7808	NPC159722
Intermediate Similarity	0.7762	NPC314098
Intermediate Similarity	0.7755	NPC181527
Intermediate Similarity	0.7746	NPC122235
Intermediate Similarity	0.7711	NPC470317
Intermediate Similarity	0.7698	NPC268534
Intermediate Similarity	0.7681	NPC150323
Intermediate Similarity	0.7665	NPC471742
Intermediate Similarity	0.7658	NPC27904
Intermediate Similarity	0.7516	NPC259678
Intermediate Similarity	0.7515	NPC471743
Intermediate Similarity	0.7485	NPC471778
Intermediate Similarity	0.7484	NPC144691
Intermediate Similarity	0.747	NPC219848
Intermediate Similarity	0.7453	NPC189116
Intermediate Similarity	0.7442	NPC313293
Intermediate Similarity	0.7429	NPC179605
Intermediate Similarity	0.7429	NPC279385
Intermediate Similarity	0.7425	NPC256268
Intermediate Similarity	0.7413	NPC205946
Intermediate Similarity	0.7379	NPC209389
Intermediate Similarity	0.7376	NPC103292
Intermediate Similarity	0.7346	NPC204867
Intermediate Similarity	0.731	NPC307437
Intermediate Similarity	0.731	NPC72473
Intermediate Similarity	0.731	NPC58827
Intermediate Similarity	0.7294	NPC243058
Intermediate Similarity	0.7284	NPC199737
Intermediate Similarity	0.7284	NPC88970
Intermediate Similarity	0.7273	NPC130797
Intermediate Similarity	0.7251	NPC203635
Intermediate Similarity	0.7219	NPC43218
Intermediate Similarity	0.7211	NPC477432
Intermediate Similarity	0.7195	NPC471130
Intermediate Similarity	0.7168	NPC90415
Intermediate Similarity	0.7153	NPC254698
Intermediate Similarity	0.7143	NPC472241
Intermediate Similarity	0.7133	NPC257490
Intermediate Similarity	0.7126	NPC318183
Intermediate Similarity	0.7117	NPC322644
Intermediate Similarity	0.7105	NPC316574
Intermediate Similarity	0.7103	NPC192533
Intermediate Similarity	0.7083	NPC39818
Intermediate Similarity	0.7076	NPC475685
Intermediate Similarity	0.7029	NPC278434
Intermediate Similarity	0.7024	NPC474814
Intermediate Similarity	0.7024	NPC112336
Intermediate Similarity	0.7013	NPC314252
Intermediate Similarity	0.7013	NPC181526
Intermediate Similarity	0.7013	NPC472243
Intermediate Similarity	0.7007	NPC314278
Intermediate Similarity	0.7006	NPC472242
Remote Similarity	0.6993	NPC177684
Remote Similarity	0.6993	NPC291962
Remote Similarity	0.6985	NPC172170
Remote Similarity	0.6944	NPC161956
Remote Similarity	0.6944	NPC112373
Remote Similarity	0.6944	NPC258531
Remote Similarity	0.6941	NPC475594
Remote Similarity	0.6941	NPC470548
Remote Similarity	0.6939	NPC470343
Remote Similarity	0.6939	NPC472244
Remote Similarity	0.6937	NPC241392
Remote Similarity	0.6923	NPC292265
Remote Similarity	0.6901	NPC475607
Remote Similarity	0.6894	NPC314223
Remote Similarity	0.6882	NPC177261
Remote Similarity	0.6879	NPC298320
Remote Similarity	0.686	NPC474081
Remote Similarity	0.6855	NPC146370
Remote Similarity	0.6848	NPC471944
Remote Similarity	0.6839	NPC319645
Remote Similarity	0.6836	NPC473815
Remote Similarity	0.6835	NPC323798
Remote Similarity	0.6832	NPC13526
Remote Similarity	0.6821	NPC475761
Remote Similarity	0.6821	NPC474041
Remote Similarity	0.6821	NPC474815
Remote Similarity	0.6815	NPC301702
Remote Similarity	0.6807	NPC93653
Remote Similarity	0.6805	NPC470971
Remote Similarity	0.6798	NPC477998
Remote Similarity	0.6782	NPC283810
Remote Similarity	0.6779	NPC322433
Remote Similarity	0.6776	NPC476685
Remote Similarity	0.6776	NPC476687
Remote Similarity	0.6776	NPC476689
Remote Similarity	0.6774	NPC287358
Remote Similarity	0.6752	NPC2823
Remote Similarity	0.6747	NPC36495
Remote Similarity	0.6744	NPC303225
Remote Similarity	0.6739	NPC37584
Remote Similarity	0.6731	NPC315224
Remote Similarity	0.6725	NPC126676
Remote Similarity	0.6725	NPC469671
Remote Similarity	0.6711	NPC316746
Remote Similarity	0.6703	NPC21483
Remote Similarity	0.6703	NPC198205
Remote Similarity	0.6688	NPC316104
Remote Similarity	0.6688	NPC162417
Remote Similarity	0.6686	NPC299582
Remote Similarity	0.6685	NPC311054
Remote Similarity	0.6685	NPC112752
Remote Similarity	0.6667	NPC250476
Remote Similarity	0.6649	NPC107828
Remote Similarity	0.6649	NPC90358
Remote Similarity	0.6646	NPC471164
Remote Similarity	0.6646	NPC316202
Remote Similarity	0.6645	NPC472245
Remote Similarity	0.663	NPC138370
Remote Similarity	0.663	NPC198390
Remote Similarity	0.6629	NPC49184
Remote Similarity	0.6611	NPC221873
Remote Similarity	0.6601	NPC231382
Remote Similarity	0.6595	NPC474916
Remote Similarity	0.6592	NPC150308
Remote Similarity	0.6592	NPC160381
Remote Similarity	0.6578	NPC136573
Remote Similarity	0.6578	NPC176371
Remote Similarity	0.6575	NPC83111
Remote Similarity	0.6571	NPC9475
Remote Similarity	0.657	NPC472118
Remote Similarity	0.6568	NPC475983
Remote Similarity	0.6568	NPC257763
Remote Similarity	0.6562	NPC308197
Remote Similarity	0.6561	NPC314648
Remote Similarity	0.6543	NPC288759
Remote Similarity	0.6541	NPC141454
Remote Similarity	0.6538	NPC300299
Remote Similarity	0.6531	NPC226143
Remote Similarity	0.6522	NPC202812
Remote Similarity	0.6522	NPC136002
Remote Similarity	0.6519	NPC18890
Remote Similarity	0.6503	NPC315829
Remote Similarity	0.6503	NPC114039
Remote Similarity	0.6503	NPC206109
Remote Similarity	0.65	NPC194040
Remote Similarity	0.6478	NPC315051
Remote Similarity	0.6478	NPC207554
Remote Similarity	0.6474	NPC301292
Remote Similarity	0.6474	NPC184437
Remote Similarity	0.6474	NPC313112
Remote Similarity	0.6471	NPC150863
Remote Similarity	0.6464	NPC206186
Remote Similarity	0.646	NPC314287
Remote Similarity	0.6458	NPC57051
Remote Similarity	0.6456	NPC122553
Remote Similarity	0.6455	NPC475223
Remote Similarity	0.6453	NPC41717
Remote Similarity	0.6452	NPC90229
Remote Similarity	0.6449	NPC255676
Remote Similarity	0.6448	NPC92803
Remote Similarity	0.6444	NPC282103
Remote Similarity	0.6442	NPC478039
Remote Similarity	0.6442	NPC470579
Remote Similarity	0.6441	NPC475094
Remote Similarity	0.644	NPC313796
Remote Similarity	0.644	NPC315638
Remote Similarity	0.644	NPC313345
Remote Similarity	0.644	NPC314855
Remote Similarity	0.6438	NPC85443
Remote Similarity	0.6429	NPC314431
Remote Similarity	0.6429	NPC280807
Remote Similarity	0.6424	NPC317758
Remote Similarity	0.6424	NPC288445
Remote Similarity	0.6424	NPC285394
Remote Similarity	0.6421	NPC475448
Remote Similarity	0.6421	NPC246983
Remote Similarity	0.6421	NPC165599
Remote Similarity	0.642	NPC84347
Remote Similarity	0.642	NPC8467
Remote Similarity	0.6415	NPC83214
Remote Similarity	0.6407	NPC295021
Remote Similarity	0.6406	NPC315545
Remote Similarity	0.6406	NPC314297
Remote Similarity	0.6404	NPC85613
Remote Similarity	0.64	NPC73280
Remote Similarity	0.6393	NPC144381
Remote Similarity	0.6392	NPC309845
Remote Similarity	0.6391	NPC61013
Remote Similarity	0.6391	NPC123241
Remote Similarity	0.6389	NPC207851
Remote Similarity	0.6383	NPC79618
Remote Similarity	0.6375	NPC47986
Remote Similarity	0.6374	NPC293458
Remote Similarity	0.6374	NPC476231
Remote Similarity	0.6373	NPC39679
Remote Similarity	0.6369	NPC472163
Remote Similarity	0.6364	NPC242000

Drug Structure

NPD1189 OpenBabel08211700192D 22 23 0 0 0 0 0 0 0 0999 V2000 1.7321 1.0000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 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 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 -3.4641 -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 0.8660 -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 0.8660 -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 -5.3301 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 F 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 1.7321 -2.0000 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 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002446
DrugBank	DB02266
ChEMBL	CHEMBL23588
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01581
PubChem CID	3371
ChEBI	42638
CAS Number	530-78-9

Drug Properties

Molecular Weight	281.07
ALogP	0.4379
MLogP	2.34
XLogP	5.479
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	49.33
RO5 Violation	1