NPASS drugs

Drug Information

Drug ID:	NPD1586
Drug Name:	Zomepirac Sodium
Molecular Formula:	C15H14ClNO3.Na
Canonical SMILES:	[O-]C(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C.[Na+]
Standard InCHI:	InChI=1S/C15H14ClNO3.Na/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;/h3-7H,8H2,1-2H3,(H,18,19);/q;+1/p-1
Standard InCHIKey:	SEEXPXUCHVGZGU-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1586

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	258
0.1-0.2	2041
0.2-0.3	9252
0.3-0.4	12823
0.4-0.5	3869
0.5-0.6	1794
0.6-0.7	804
0.7-0.8	49
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	0.7527	NPC472292
Intermediate Similarity	0.75	NPC472293
Intermediate Similarity	0.7487	NPC81802
Intermediate Similarity	0.7487	NPC472210
Intermediate Similarity	0.7487	NPC247735
Intermediate Similarity	0.7487	NPC472295
Intermediate Similarity	0.7487	NPC269886
Intermediate Similarity	0.7443	NPC41717
Intermediate Similarity	0.7401	NPC470894
Intermediate Similarity	0.7382	NPC472297
Intermediate Similarity	0.7382	NPC472296
Intermediate Similarity	0.7377	NPC159125
Intermediate Similarity	0.7337	NPC207851
Intermediate Similarity	0.7316	NPC472116
Intermediate Similarity	0.7314	NPC322644
Intermediate Similarity	0.7297	NPC282103
Intermediate Similarity	0.7292	NPC81535
Intermediate Similarity	0.7288	NPC115232
Intermediate Similarity	0.7268	NPC57398
Intermediate Similarity	0.7257	NPC80681
Intermediate Similarity	0.7207	NPC70949
Intermediate Similarity	0.7204	NPC241025
Intermediate Similarity	0.7204	NPC295158
Intermediate Similarity	0.7168	NPC470679
Intermediate Similarity	0.7168	NPC217021
Intermediate Similarity	0.7143	NPC469529
Intermediate Similarity	0.7128	NPC471944
Intermediate Similarity	0.7105	NPC138370
Intermediate Similarity	0.7081	NPC73994
Intermediate Similarity	0.7074	NPC160381
Intermediate Similarity	0.7065	NPC145885
Intermediate Similarity	0.7065	NPC14113
Intermediate Similarity	0.7065	NPC84827
Intermediate Similarity	0.7062	NPC472284
Intermediate Similarity	0.7059	NPC46895
Intermediate Similarity	0.7059	NPC258480
Intermediate Similarity	0.7056	NPC114637
Intermediate Similarity	0.7052	NPC102664
Intermediate Similarity	0.7037	NPC278434
Intermediate Similarity	0.7037	NPC472323
Intermediate Similarity	0.7027	NPC55772
Intermediate Similarity	0.7026	NPC123395
Intermediate Similarity	0.702	NPC132539
Intermediate Similarity	0.7011	NPC151635
Intermediate Similarity	0.7011	NPC473878
Intermediate Similarity	0.7011	NPC84347
Intermediate Similarity	0.701	NPC141454
Intermediate Similarity	0.701	NPC134657
Intermediate Similarity	0.7005	NPC143533
Remote Similarity	0.6994	NPC100726
Remote Similarity	0.6989	NPC15840
Remote Similarity	0.6989	NPC61011
Remote Similarity	0.6983	NPC242116
Remote Similarity	0.6983	NPC214106
Remote Similarity	0.6981	NPC315062
Remote Similarity	0.6974	NPC474916
Remote Similarity	0.6973	NPC111275
Remote Similarity	0.6973	NPC234987
Remote Similarity	0.697	NPC165599
Remote Similarity	0.6968	NPC472119
Remote Similarity	0.6963	NPC316411
Remote Similarity	0.6963	NPC83111
Remote Similarity	0.6944	NPC265100
Remote Similarity	0.6935	NPC219336
Remote Similarity	0.6935	NPC248041
Remote Similarity	0.6935	NPC126709
Remote Similarity	0.6923	NPC78020
Remote Similarity	0.6919	NPC267885
Remote Similarity	0.6919	NPC192712
Remote Similarity	0.6907	NPC202812
Remote Similarity	0.6902	NPC191310
Remote Similarity	0.6902	NPC252572
Remote Similarity	0.6901	NPC101130
Remote Similarity	0.6901	NPC58268
Remote Similarity	0.6901	NPC129412
Remote Similarity	0.6901	NPC114033
Remote Similarity	0.6901	NPC267853
Remote Similarity	0.69	NPC472286
Remote Similarity	0.69	NPC472287
Remote Similarity	0.6898	NPC469896
Remote Similarity	0.6895	NPC66210
Remote Similarity	0.6882	NPC85443
Remote Similarity	0.6882	NPC15573
Remote Similarity	0.6882	NPC217372
Remote Similarity	0.6882	NPC83774
Remote Similarity	0.6882	NPC183662
Remote Similarity	0.6878	NPC477003
Remote Similarity	0.6878	NPC285923
Remote Similarity	0.6875	NPC154339
Remote Similarity	0.6875	NPC469489
Remote Similarity	0.6875	NPC329858
Remote Similarity	0.6875	NPC314333
Remote Similarity	0.6875	NPC472260
Remote Similarity	0.6872	NPC79356
Remote Similarity	0.6872	NPC245916
Remote Similarity	0.6872	NPC102592
Remote Similarity	0.6869	NPC244897
Remote Similarity	0.6865	NPC203468
Remote Similarity	0.6865	NPC149155
Remote Similarity	0.6865	NPC110500
Remote Similarity	0.6862	NPC113626
Remote Similarity	0.6859	NPC206186
Remote Similarity	0.6856	NPC267343
Remote Similarity	0.6848	NPC273532
Remote Similarity	0.6845	NPC283219
Remote Similarity	0.6842	NPC133003
Remote Similarity	0.6836	NPC251391
Remote Similarity	0.6836	NPC281094
Remote Similarity	0.6833	NPC100104
Remote Similarity	0.6833	NPC470680
Remote Similarity	0.6832	NPC266249
Remote Similarity	0.6829	NPC472291
Remote Similarity	0.6821	NPC230085
Remote Similarity	0.6821	NPC159630
Remote Similarity	0.682	NPC104712
Remote Similarity	0.6818	NPC313889
Remote Similarity	0.6814	NPC146418
Remote Similarity	0.6813	NPC71132
Remote Similarity	0.6806	NPC118084
Remote Similarity	0.6804	NPC55493
Remote Similarity	0.6798	NPC229055
Remote Similarity	0.6796	NPC477979
Remote Similarity	0.6793	NPC471943
Remote Similarity	0.6791	NPC284775
Remote Similarity	0.6788	NPC324091
Remote Similarity	0.6784	NPC32002
Remote Similarity	0.6784	NPC315348
Remote Similarity	0.6782	NPC244741
Remote Similarity	0.678	NPC118940
Remote Similarity	0.678	NPC70406
Remote Similarity	0.6774	NPC469938
Remote Similarity	0.6772	NPC191415
Remote Similarity	0.6765	NPC123839
Remote Similarity	0.6757	NPC249614
Remote Similarity	0.6754	NPC472107
Remote Similarity	0.6754	NPC79062
Remote Similarity	0.6751	NPC473814
Remote Similarity	0.6751	NPC78767
Remote Similarity	0.6744	NPC238499
Remote Similarity	0.6742	NPC312860
Remote Similarity	0.6737	NPC243058
Remote Similarity	0.6736	NPC221873
Remote Similarity	0.6735	NPC93390
Remote Similarity	0.6722	NPC76982
Remote Similarity	0.672	NPC477042
Remote Similarity	0.6719	NPC315555
Remote Similarity	0.6719	NPC235684
Remote Similarity	0.6718	NPC67551
Remote Similarity	0.6706	NPC167200
Remote Similarity	0.6706	NPC138596
Remote Similarity	0.6706	NPC64661
Remote Similarity	0.6706	NPC14448
Remote Similarity	0.6706	NPC292434
Remote Similarity	0.6706	NPC200397
Remote Similarity	0.6706	NPC98156
Remote Similarity	0.6706	NPC195704
Remote Similarity	0.6702	NPC219848
Remote Similarity	0.6702	NPC203635
Remote Similarity	0.6701	NPC144381
Remote Similarity	0.6701	NPC472112
Remote Similarity	0.67	NPC321428
Remote Similarity	0.6686	NPC467188
Remote Similarity	0.6685	NPC474492
Remote Similarity	0.6684	NPC470677
Remote Similarity	0.6684	NPC192306
Remote Similarity	0.6684	NPC230403
Remote Similarity	0.6684	NPC303225
Remote Similarity	0.6684	NPC139763
Remote Similarity	0.6683	NPC477043
Remote Similarity	0.6667	NPC248462
Remote Similarity	0.6667	NPC476460
Remote Similarity	0.6667	NPC119006
Remote Similarity	0.6667	NPC472288
Remote Similarity	0.6667	NPC256268
Remote Similarity	0.6667	NPC41382
Remote Similarity	0.6667	NPC106824
Remote Similarity	0.6667	NPC123906
Remote Similarity	0.6667	NPC213468
Remote Similarity	0.6667	NPC89508
Remote Similarity	0.6667	NPC90229
Remote Similarity	0.6667	NPC472097
Remote Similarity	0.665	NPC472065
Remote Similarity	0.665	NPC289299
Remote Similarity	0.665	NPC82370
Remote Similarity	0.665	NPC82053
Remote Similarity	0.665	NPC57994
Remote Similarity	0.6649	NPC111602
Remote Similarity	0.6649	NPC209917
Remote Similarity	0.6649	NPC196251
Remote Similarity	0.6649	NPC102338
Remote Similarity	0.6649	NPC63199
Remote Similarity	0.6648	NPC302159
Remote Similarity	0.6647	NPC71236
Remote Similarity	0.6633	NPC248782
Remote Similarity	0.6633	NPC477041
Remote Similarity	0.6633	NPC477044
Remote Similarity	0.6633	NPC102008
Remote Similarity	0.6632	NPC90415
Remote Similarity	0.663	NPC477887
Remote Similarity	0.663	NPC42372

Drug Structure

NPD1586 OpenBabel08211701082D 21 21 0 0 0 0 0 0 0 0999 V2000 5.9516 -5.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 -1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -4.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1341 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -2.6395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -2.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -5.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -1.3929 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 M CHG 2 19 -1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	290.06
ALogP	0.3552
MLogP	2.56
XLogP	2.405
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	62.13
RO5 Violation	0