NPASS drugs

Drug Information

Drug ID:	NPD1587
Drug Name:	Zomepirac
Molecular Formula:	C15H14ClNO3
Canonical SMILES:	OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C
Standard InCHI:	InChI=1S/C15H14ClNO3/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)
Standard InCHIKey:	ZXVNMYWKKDOREA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1587

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	214
0.1-0.2	1711
0.2-0.3	8092
0.3-0.4	13107
0.4-0.5	4914
0.5-0.6	1888
0.6-0.7	905
0.7-0.8	59
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	0.7614	NPC41717
Intermediate Similarity	0.7541	NPC159125
Intermediate Similarity	0.75	NPC207851
Intermediate Similarity	0.7486	NPC322644
Intermediate Similarity	0.7423	NPC57398
Intermediate Similarity	0.7407	NPC472292
Intermediate Similarity	0.7382	NPC472293
Intermediate Similarity	0.7368	NPC472295
Intermediate Similarity	0.7368	NPC269886
Intermediate Similarity	0.7368	NPC472210
Intermediate Similarity	0.7368	NPC247735
Intermediate Similarity	0.7368	NPC81802
Intermediate Similarity	0.7366	NPC295158
Intermediate Similarity	0.7366	NPC241025
Intermediate Similarity	0.7282	NPC471944
Intermediate Similarity	0.7278	NPC470894
Intermediate Similarity	0.7268	NPC472296
Intermediate Similarity	0.7268	NPC472297
Intermediate Similarity	0.7216	NPC472284
Intermediate Similarity	0.7202	NPC472116
Intermediate Similarity	0.7196	NPC278434
Intermediate Similarity	0.7196	NPC472323
Intermediate Similarity	0.7189	NPC55772
Intermediate Similarity	0.7181	NPC282103
Intermediate Similarity	0.7179	NPC81535
Intermediate Similarity	0.7167	NPC115232
Intermediate Similarity	0.7165	NPC141454
Intermediate Similarity	0.7151	NPC15840
Intermediate Similarity	0.7135	NPC111275
Intermediate Similarity	0.7135	NPC80681
Intermediate Similarity	0.7128	NPC474916
Intermediate Similarity	0.7121	NPC165599
Intermediate Similarity	0.712	NPC83111
Intermediate Similarity	0.7097	NPC248041
Intermediate Similarity	0.7097	NPC219336
Intermediate Similarity	0.7097	NPC126709
Intermediate Similarity	0.7088	NPC70949
Intermediate Similarity	0.7088	NPC78020
Intermediate Similarity	0.7081	NPC267885
Intermediate Similarity	0.7062	NPC202812
Intermediate Similarity	0.7059	NPC85443
Intermediate Similarity	0.705	NPC472287
Intermediate Similarity	0.705	NPC472286
Intermediate Similarity	0.7045	NPC470679
Intermediate Similarity	0.7045	NPC217021
Intermediate Similarity	0.7043	NPC217372
Intermediate Similarity	0.7043	NPC183662
Intermediate Similarity	0.7043	NPC15573
Intermediate Similarity	0.7037	NPC285923
Intermediate Similarity	0.7031	NPC154339
Intermediate Similarity	0.7027	NPC469529
Intermediate Similarity	0.7027	NPC149155
Intermediate Similarity	0.7027	NPC110500
Intermediate Similarity	0.7027	NPC203468
Intermediate Similarity	0.7021	NPC113626
Intermediate Similarity	0.7016	NPC206186
Intermediate Similarity	0.7011	NPC273532
Intermediate Similarity	0.701	NPC267343
Intermediate Similarity	0.7005	NPC283219
Remote Similarity	0.6995	NPC138370
Remote Similarity	0.6968	NPC73994
Remote Similarity	0.6963	NPC160381
Remote Similarity	0.6952	NPC84827
Remote Similarity	0.6952	NPC145885
Remote Similarity	0.6952	NPC14113
Remote Similarity	0.6947	NPC46895
Remote Similarity	0.6947	NPC258480
Remote Similarity	0.694	NPC114637
Remote Similarity	0.6935	NPC469938
Remote Similarity	0.6932	NPC102664
Remote Similarity	0.6931	NPC244741
Remote Similarity	0.6919	NPC123395
Remote Similarity	0.6915	NPC132539
Remote Similarity	0.6904	NPC134657
Remote Similarity	0.6904	NPC78767
Remote Similarity	0.6904	NPC473814
Remote Similarity	0.6898	NPC84347
Remote Similarity	0.6898	NPC151635
Remote Similarity	0.6895	NPC143533
Remote Similarity	0.6895	NPC243058
Remote Similarity	0.6893	NPC473878
Remote Similarity	0.6891	NPC221873
Remote Similarity	0.6888	NPC93390
Remote Similarity	0.6884	NPC315062
Remote Similarity	0.6878	NPC61011
Remote Similarity	0.6875	NPC235684
Remote Similarity	0.6875	NPC100726
Remote Similarity	0.6875	NPC315555
Remote Similarity	0.6872	NPC67551
Remote Similarity	0.6868	NPC242116
Remote Similarity	0.6868	NPC214106
Remote Similarity	0.6866	NPC316411
Remote Similarity	0.6862	NPC234987
Remote Similarity	0.6862	NPC219848
Remote Similarity	0.6859	NPC472119
Remote Similarity	0.6859	NPC203635
Remote Similarity	0.6856	NPC144381
Remote Similarity	0.6847	NPC321428
Remote Similarity	0.6845	NPC303225
Remote Similarity	0.6845	NPC139763
Remote Similarity	0.6837	NPC230403
Remote Similarity	0.6832	NPC477043
Remote Similarity	0.6831	NPC265100
Remote Similarity	0.6825	NPC248462
Remote Similarity	0.6825	NPC213468
Remote Similarity	0.6825	NPC256268
Remote Similarity	0.6822	NPC192712
Remote Similarity	0.6818	NPC90229
Remote Similarity	0.6818	NPC302159
Remote Similarity	0.6816	NPC312860
Remote Similarity	0.6812	NPC89508
Remote Similarity	0.6806	NPC119006
Remote Similarity	0.6806	NPC267853
Remote Similarity	0.6804	NPC209917
Remote Similarity	0.6802	NPC289299
Remote Similarity	0.6802	NPC57994
Remote Similarity	0.6796	NPC82370
Remote Similarity	0.6791	NPC191310
Remote Similarity	0.6791	NPC252572
Remote Similarity	0.6789	NPC469896
Remote Similarity	0.6788	NPC90415
Remote Similarity	0.6788	NPC66210
Remote Similarity	0.6784	NPC102008
Remote Similarity	0.6784	NPC477044
Remote Similarity	0.6784	NPC248782
Remote Similarity	0.6784	NPC477041
Remote Similarity	0.6782	NPC114033
Remote Similarity	0.6782	NPC58268
Remote Similarity	0.6782	NPC101130
Remote Similarity	0.6782	NPC129412
Remote Similarity	0.6774	NPC244897
Remote Similarity	0.6772	NPC83774
Remote Similarity	0.6771	NPC477003
Remote Similarity	0.6769	NPC314333
Remote Similarity	0.6769	NPC469489
Remote Similarity	0.6769	NPC329858
Remote Similarity	0.6768	NPC102592
Remote Similarity	0.6768	NPC245916
Remote Similarity	0.6768	NPC79356
Remote Similarity	0.6766	NPC98864
Remote Similarity	0.6761	NPC229893
Remote Similarity	0.676	NPC472260
Remote Similarity	0.6749	NPC472259
Remote Similarity	0.6744	NPC472288
Remote Similarity	0.6736	NPC133003
Remote Similarity	0.6734	NPC227582
Remote Similarity	0.6733	NPC328318
Remote Similarity	0.6733	NPC328596
Remote Similarity	0.6732	NPC39679
Remote Similarity	0.6732	NPC266249
Remote Similarity	0.6731	NPC472291
Remote Similarity	0.6727	NPC104712
Remote Similarity	0.6722	NPC281094
Remote Similarity	0.6722	NPC251391
Remote Similarity	0.6721	NPC100104
Remote Similarity	0.6721	NPC470680
Remote Similarity	0.6715	NPC146418
Remote Similarity	0.6714	NPC472285
Remote Similarity	0.6714	NPC312645
Remote Similarity	0.6706	NPC322488
Remote Similarity	0.6705	NPC230085
Remote Similarity	0.6705	NPC159630
Remote Similarity	0.6705	NPC472243
Remote Similarity	0.6704	NPC313889
Remote Similarity	0.6703	NPC71132
Remote Similarity	0.6702	NPC477976
Remote Similarity	0.6701	NPC118084
Remote Similarity	0.6701	NPC194040
Remote Similarity	0.6701	NPC55493
Remote Similarity	0.67	NPC134848
Remote Similarity	0.67	NPC149708
Remote Similarity	0.67	NPC306376
Remote Similarity	0.6699	NPC477979
Remote Similarity	0.6685	NPC229055
Remote Similarity	0.6685	NPC263455
Remote Similarity	0.6684	NPC284775
Remote Similarity	0.6684	NPC64436
Remote Similarity	0.6684	NPC324091
Remote Similarity	0.6684	NPC471943
Remote Similarity	0.6684	NPC157583
Remote Similarity	0.6683	NPC270918
Remote Similarity	0.6683	NPC118940
Remote Similarity	0.6683	NPC179701
Remote Similarity	0.6682	NPC35042
Remote Similarity	0.6667	NPC314431
Remote Similarity	0.6667	NPC309845
Remote Similarity	0.6667	NPC314648
Remote Similarity	0.6667	NPC109158
Remote Similarity	0.6667	NPC191415
Remote Similarity	0.6667	NPC241024
Remote Similarity	0.6667	NPC477045
Remote Similarity	0.6667	NPC167400
Remote Similarity	0.6667	NPC32002
Remote Similarity	0.6667	NPC123839
Remote Similarity	0.6667	NPC70406
Remote Similarity	0.6667	NPC473821
Remote Similarity	0.6667	NPC315348
Remote Similarity	0.6651	NPC317752
Remote Similarity	0.665	NPC262898
Remote Similarity	0.665	NPC74153

Drug Structure

NPD1587 OpenBabel08211701082D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0169 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.5055 0.0000 Cl 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 2.9672 0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 2.2441 0.0000 H 0 0 0 0 0 0 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 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000387
DrugBank	DB04828
ChEMBL	CHEMBL19490
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	35859
CAS Number	33369-31-2

Drug Properties

Molecular Weight	291.07
ALogP	1.033
MLogP	2.56
XLogP	2.886
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	59.3
RO5 Violation	0