NPASS drugs

Drug Information

Drug ID:	NPD2778
Drug Name:	Oxaprozin Potassium
Molecular Formula:	C18H15NO3.K
Canonical SMILES:	[O-]C(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1.[K+]
Standard InCHI:	InChI=1S/C18H15NO3.K/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,20,21);/q;+1/p-1
Standard InCHIKey:	QTAQWNSMRSLSCG-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2778

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	343
0.1-0.2	2311
0.2-0.3	8365
0.3-0.4	3798
0.4-0.5	11678
0.5-0.6	3595
0.6-0.7	714
0.7-0.8	84
0.8-0.85	2
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	0.8333	NPC314633
Intermediate Similarity	0.8	NPC131885
Intermediate Similarity	0.7903	NPC286195
Intermediate Similarity	0.7864	NPC161801
Intermediate Similarity	0.7843	NPC38237
Intermediate Similarity	0.7833	NPC269367
Intermediate Similarity	0.7804	NPC196718
Intermediate Similarity	0.7725	NPC205372
Intermediate Similarity	0.7721	NPC102593
Intermediate Similarity	0.7718	NPC39500
Intermediate Similarity	0.77	NPC140296
Intermediate Similarity	0.7681	NPC16066
Intermediate Similarity	0.7614	NPC230403
Intermediate Similarity	0.7585	NPC474428
Intermediate Similarity	0.7571	NPC184408
Intermediate Similarity	0.7536	NPC288987
Intermediate Similarity	0.7536	NPC298436
Intermediate Similarity	0.7525	NPC475190
Intermediate Similarity	0.7512	NPC144452
Intermediate Similarity	0.7512	NPC321428
Intermediate Similarity	0.75	NPC477589
Intermediate Similarity	0.75	NPC477587
Intermediate Similarity	0.7452	NPC187501
Intermediate Similarity	0.7452	NPC146418
Intermediate Similarity	0.7446	NPC185197
Intermediate Similarity	0.7432	NPC477588
Intermediate Similarity	0.7432	NPC477590
Intermediate Similarity	0.7432	NPC477585
Intermediate Similarity	0.7432	NPC477586
Intermediate Similarity	0.7422	NPC72715
Intermediate Similarity	0.7409	NPC34770
Intermediate Similarity	0.7398	NPC194040
Intermediate Similarity	0.7387	NPC469961
Intermediate Similarity	0.7382	NPC230683
Intermediate Similarity	0.7379	NPC300156
Intermediate Similarity	0.7374	NPC144381
Intermediate Similarity	0.7361	NPC97746
Intermediate Similarity	0.7352	NPC474688
Intermediate Similarity	0.7349	NPC216612
Intermediate Similarity	0.734	NPC220408
Intermediate Similarity	0.7339	NPC274640
Intermediate Similarity	0.7299	NPC324361
Intermediate Similarity	0.7289	NPC166712
Intermediate Similarity	0.7264	NPC118228
Intermediate Similarity	0.726	NPC4687
Intermediate Similarity	0.7257	NPC208364
Intermediate Similarity	0.7256	NPC225279
Intermediate Similarity	0.7243	NPC174576
Intermediate Similarity	0.7222	NPC280799
Intermediate Similarity	0.7209	NPC208084
Intermediate Similarity	0.7207	NPC329631
Intermediate Similarity	0.7202	NPC303225
Intermediate Similarity	0.7196	NPC223189
Intermediate Similarity	0.7193	NPC58209
Intermediate Similarity	0.7188	NPC240384
Intermediate Similarity	0.7181	NPC160100
Intermediate Similarity	0.7181	NPC322644
Intermediate Similarity	0.7176	NPC323969
Intermediate Similarity	0.7174	NPC165964
Intermediate Similarity	0.7173	NPC470894
Intermediate Similarity	0.7165	NPC84347
Intermediate Similarity	0.7136	NPC232225
Intermediate Similarity	0.713	NPC173250
Intermediate Similarity	0.7129	NPC45190
Intermediate Similarity	0.7123	NPC87413
Intermediate Similarity	0.7117	NPC217176
Intermediate Similarity	0.71	NPC203373
Intermediate Similarity	0.7093	NPC475844
Intermediate Similarity	0.7093	NPC148889
Intermediate Similarity	0.7087	NPC280714
Intermediate Similarity	0.7081	NPC132539
Intermediate Similarity	0.7078	NPC51388
Intermediate Similarity	0.7073	NPC314222
Intermediate Similarity	0.7073	NPC196449
Intermediate Similarity	0.7062	NPC287208
Intermediate Similarity	0.7062	NPC470280
Intermediate Similarity	0.7059	NPC257851
Intermediate Similarity	0.7037	NPC169402
Intermediate Similarity	0.7023	NPC477979
Intermediate Similarity	0.7023	NPC116238
Intermediate Similarity	0.702	NPC474798
Intermediate Similarity	0.7017	NPC209981
Intermediate Similarity	0.7016	NPC118511
Intermediate Similarity	0.7014	NPC193238
Intermediate Similarity	0.7014	NPC249583
Intermediate Similarity	0.7	NPC470042
Remote Similarity	0.6995	NPC470020
Remote Similarity	0.6984	NPC26850
Remote Similarity	0.6974	NPC168922
Remote Similarity	0.6968	NPC179287
Remote Similarity	0.6965	NPC160381
Remote Similarity	0.6964	NPC474701
Remote Similarity	0.6964	NPC260434
Remote Similarity	0.6951	NPC194740
Remote Similarity	0.6949	NPC120513
Remote Similarity	0.6947	NPC39370
Remote Similarity	0.6944	NPC146976
Remote Similarity	0.6933	NPC473186
Remote Similarity	0.6915	NPC282103
Remote Similarity	0.6909	NPC198503
Remote Similarity	0.6905	NPC295898
Remote Similarity	0.6901	NPC39679
Remote Similarity	0.6898	NPC236668
Remote Similarity	0.6897	NPC242928
Remote Similarity	0.6887	NPC472287
Remote Similarity	0.6887	NPC472286
Remote Similarity	0.6883	NPC316224
Remote Similarity	0.6883	NPC188400
Remote Similarity	0.6881	NPC312645
Remote Similarity	0.6875	NPC112937
Remote Similarity	0.6864	NPC174760
Remote Similarity	0.6857	NPC470586
Remote Similarity	0.6854	NPC283117
Remote Similarity	0.6854	NPC243850
Remote Similarity	0.6852	NPC472098
Remote Similarity	0.6852	NPC310211
Remote Similarity	0.6852	NPC308137
Remote Similarity	0.6847	NPC94842
Remote Similarity	0.6847	NPC322482
Remote Similarity	0.684	NPC72905
Remote Similarity	0.684	NPC124300
Remote Similarity	0.683	NPC157931
Remote Similarity	0.6825	NPC26872
Remote Similarity	0.682	NPC89508
Remote Similarity	0.682	NPC476287
Remote Similarity	0.6814	NPC221873
Remote Similarity	0.681	NPC291609
Remote Similarity	0.681	NPC142385
Remote Similarity	0.6807	NPC318068
Remote Similarity	0.6806	NPC294375
Remote Similarity	0.6802	NPC478141
Remote Similarity	0.6798	NPC182222
Remote Similarity	0.6798	NPC253675
Remote Similarity	0.6797	NPC49672
Remote Similarity	0.6795	NPC1608
Remote Similarity	0.6792	NPC317572
Remote Similarity	0.6789	NPC50562
Remote Similarity	0.6788	NPC257763
Remote Similarity	0.6786	NPC470018
Remote Similarity	0.6778	NPC258048
Remote Similarity	0.6777	NPC471944
Remote Similarity	0.6774	NPC118940
Remote Similarity	0.6773	NPC46561
Remote Similarity	0.6766	NPC206201
Remote Similarity	0.6762	NPC128823
Remote Similarity	0.6761	NPC470930
Remote Similarity	0.6759	NPC123839
Remote Similarity	0.6758	NPC67658
Remote Similarity	0.6756	NPC186351
Remote Similarity	0.6756	NPC74575
Remote Similarity	0.6754	NPC141053
Remote Similarity	0.6752	NPC310618
Remote Similarity	0.675	NPC472168
Remote Similarity	0.675	NPC129897
Remote Similarity	0.6749	NPC241025
Remote Similarity	0.6748	NPC138370
Remote Similarity	0.6746	NPC141454
Remote Similarity	0.6746	NPC267928
Remote Similarity	0.6744	NPC266249
Remote Similarity	0.6739	NPC15801
Remote Similarity	0.6728	NPC220337
Remote Similarity	0.6726	NPC471762
Remote Similarity	0.6717	NPC191310
Remote Similarity	0.6714	NPC472284
Remote Similarity	0.6712	NPC150239
Remote Similarity	0.6712	NPC54066
Remote Similarity	0.6712	NPC472099
Remote Similarity	0.6711	NPC49547
Remote Similarity	0.6707	NPC101312
Remote Similarity	0.6701	NPC177404
Remote Similarity	0.67	NPC283152
Remote Similarity	0.67	NPC320394
Remote Similarity	0.6699	NPC45389
Remote Similarity	0.6698	NPC270918
Remote Similarity	0.6697	NPC247803
Remote Similarity	0.6696	NPC278525
Remote Similarity	0.6696	NPC122436
Remote Similarity	0.6695	NPC472435
Remote Similarity	0.6694	NPC282346
Remote Similarity	0.6683	NPC312872
Remote Similarity	0.6682	NPC152768
Remote Similarity	0.6682	NPC322064
Remote Similarity	0.6682	NPC36405
Remote Similarity	0.6682	NPC148183
Remote Similarity	0.6682	NPC472259
Remote Similarity	0.6682	NPC3207
Remote Similarity	0.6681	NPC478078
Remote Similarity	0.6681	NPC22481
Remote Similarity	0.6667	NPC235685
Remote Similarity	0.6667	NPC313804
Remote Similarity	0.6667	NPC53534
Remote Similarity	0.6667	NPC42591
Remote Similarity	0.6667	NPC168209
Remote Similarity	0.6667	NPC315804
Remote Similarity	0.6667	NPC90229
Remote Similarity	0.6652	NPC210434
Remote Similarity	0.6652	NPC293151
Remote Similarity	0.6652	NPC66777
Remote Similarity	0.6651	NPC135950
Remote Similarity	0.665	NPC8467

Drug Structure

NPD2778 OpenBabel08211702552D 23 24 0 0 0 0 0 0 0 0999 V2000 6.9833 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -7.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -6.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -7.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -7.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -4.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -6.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -6.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -5.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -4.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -4.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -3.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.2045 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8025 -4.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 1.1568 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 M CHG 2 21 -1 23 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	292.10
ALogP	-1.3249
MLogP	3
XLogP	5.577
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	66.16
RO5 Violation	1