NPASS drugs

Drug Information

Drug ID:	NPD1573
Drug Name:	Ketorolac Tromethamine
Molecular Formula:	C15H13NO3.C4H11NO3
Canonical SMILES:	OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1.OCC(CO)(CO)N
Standard InCHI:	InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2
Standard InCHIKey:	BWHLPLXXIDYSNW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1573

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	216
0.1-0.2	1556
0.2-0.3	7441
0.3-0.4	13178
0.4-0.5	5276
0.5-0.6	1790
0.6-0.7	1277
0.7-0.8	156
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	0.7797	NPC159125
Intermediate Similarity	0.7778	NPC41717
Intermediate Similarity	0.7753	NPC207851
Intermediate Similarity	0.7722	NPC278434
Intermediate Similarity	0.7709	NPC241025
Intermediate Similarity	0.7709	NPC295158
Intermediate Similarity	0.767	NPC111275
Intermediate Similarity	0.765	NPC472292
Intermediate Similarity	0.7647	NPC322644
Intermediate Similarity	0.7634	NPC472284
Intermediate Similarity	0.7622	NPC472116
Intermediate Similarity	0.7622	NPC472293
Intermediate Similarity	0.7611	NPC282103
Intermediate Similarity	0.7609	NPC247735
Intermediate Similarity	0.7609	NPC472210
Intermediate Similarity	0.7609	NPC269886
Intermediate Similarity	0.7609	NPC472295
Intermediate Similarity	0.7609	NPC81802
Intermediate Similarity	0.7606	NPC471944
Intermediate Similarity	0.7566	NPC57398
Intermediate Similarity	0.7541	NPC154339
Intermediate Similarity	0.7528	NPC55772
Intermediate Similarity	0.7514	NPC267343
Intermediate Similarity	0.75	NPC472297
Intermediate Similarity	0.75	NPC472296
Intermediate Similarity	0.7459	NPC472119
Intermediate Similarity	0.7447	NPC474916
Intermediate Similarity	0.7446	NPC83111
Intermediate Similarity	0.7432	NPC472323
Intermediate Similarity	0.7414	NPC115232
Intermediate Similarity	0.7407	NPC81535
Intermediate Similarity	0.7405	NPC138370
Intermediate Similarity	0.7396	NPC217021
Intermediate Similarity	0.7396	NPC470679
Intermediate Similarity	0.7389	NPC15840
Intermediate Similarity	0.7384	NPC80681
Intermediate Similarity	0.738	NPC202812
Intermediate Similarity	0.7363	NPC46895
Intermediate Similarity	0.736	NPC469529
Intermediate Similarity	0.7358	NPC472287
Intermediate Similarity	0.7358	NPC472286
Intermediate Similarity	0.7348	NPC113626
Intermediate Similarity	0.7345	NPC273532
Intermediate Similarity	0.7337	NPC472285
Intermediate Similarity	0.733	NPC78020
Intermediate Similarity	0.733	NPC470894
Intermediate Similarity	0.733	NPC70949
Intermediate Similarity	0.7317	NPC85443
Intermediate Similarity	0.7294	NPC472260
Intermediate Similarity	0.7293	NPC61011
Intermediate Similarity	0.7293	NPC73994
Intermediate Similarity	0.7291	NPC229893
Intermediate Similarity	0.7278	NPC219848
Intermediate Similarity	0.7278	NPC15573
Intermediate Similarity	0.7278	NPC217372
Intermediate Similarity	0.7278	NPC284775
Intermediate Similarity	0.7278	NPC64436
Intermediate Similarity	0.7278	NPC183662
Intermediate Similarity	0.7273	NPC114637
Intermediate Similarity	0.7268	NPC285923
Intermediate Similarity	0.7267	NPC322488
Intermediate Similarity	0.7263	NPC303225
Intermediate Similarity	0.7263	NPC203468
Intermediate Similarity	0.7263	NPC149155
Intermediate Similarity	0.7263	NPC469938
Intermediate Similarity	0.7263	NPC110500
Intermediate Similarity	0.7259	NPC82370
Intermediate Similarity	0.7238	NPC256268
Intermediate Similarity	0.7238	NPC248041
Intermediate Similarity	0.7238	NPC126709
Intermediate Similarity	0.7238	NPC283219
Intermediate Similarity	0.7238	NPC219336
Intermediate Similarity	0.7235	NPC473878
Intermediate Similarity	0.7225	NPC474767
Intermediate Similarity	0.7222	NPC267885
Intermediate Similarity	0.7219	NPC476460
Intermediate Similarity	0.7213	NPC143533
Intermediate Similarity	0.7213	NPC243058
Intermediate Similarity	0.7211	NPC141454
Intermediate Similarity	0.7211	NPC227582
Intermediate Similarity	0.7207	NPC477976
Intermediate Similarity	0.7204	NPC221873
Intermediate Similarity	0.72	NPC214106
Intermediate Similarity	0.72	NPC242116
Intermediate Similarity	0.7191	NPC471943
Intermediate Similarity	0.7189	NPC315555
Intermediate Similarity	0.7182	NPC83774
Intermediate Similarity	0.7182	NPC234987
Intermediate Similarity	0.7181	NPC67551
Intermediate Similarity	0.7174	NPC203635
Intermediate Similarity	0.7174	NPC477003
Intermediate Similarity	0.7174	NPC258480
Intermediate Similarity	0.7173	NPC131887
Intermediate Similarity	0.7173	NPC67288
Intermediate Similarity	0.7165	NPC165599
Intermediate Similarity	0.716	NPC302159
Intermediate Similarity	0.7159	NPC265100
Intermediate Similarity	0.7157	NPC469743
Intermediate Similarity	0.7151	NPC312860
Intermediate Similarity	0.7151	NPC206186
Intermediate Similarity	0.7143	NPC244741
Intermediate Similarity	0.7143	NPC192306
Intermediate Similarity	0.7128	NPC477043
Intermediate Similarity	0.7127	NPC84347
Intermediate Similarity	0.712	NPC473814
Intermediate Similarity	0.712	NPC78767
Intermediate Similarity	0.712	NPC90229
Intermediate Similarity	0.7118	NPC100726
Intermediate Similarity	0.7113	NPC143977
Intermediate Similarity	0.7112	NPC209917
Intermediate Similarity	0.7112	NPC321708
Intermediate Similarity	0.7105	NPC57994
Intermediate Similarity	0.7105	NPC93390
Intermediate Similarity	0.7105	NPC289299
Intermediate Similarity	0.7101	NPC478039
Intermediate Similarity	0.7098	NPC252338
Intermediate Similarity	0.7098	NPC121327
Intermediate Similarity	0.7097	NPC478077
Intermediate Similarity	0.7097	NPC90415
Intermediate Similarity	0.7097	NPC62749
Intermediate Similarity	0.7088	NPC145885
Intermediate Similarity	0.7088	NPC84827
Intermediate Similarity	0.7088	NPC14113
Intermediate Similarity	0.7083	NPC195457
Intermediate Similarity	0.7083	NPC102008
Intermediate Similarity	0.7083	NPC477041
Intermediate Similarity	0.7083	NPC477044
Intermediate Similarity	0.7072	NPC139763
Intermediate Similarity	0.7053	NPC304203
Intermediate Similarity	0.7052	NPC251391
Intermediate Similarity	0.7049	NPC213468
Intermediate Similarity	0.7049	NPC248462
Intermediate Similarity	0.7047	NPC123395
Intermediate Similarity	0.7045	NPC100104
Intermediate Similarity	0.7045	NPC470680
Intermediate Similarity	0.7033	NPC151635
Intermediate Similarity	0.7024	NPC114033
Intermediate Similarity	0.7024	NPC129412
Intermediate Similarity	0.7024	NPC101130
Intermediate Similarity	0.7024	NPC58268
Intermediate Similarity	0.7018	NPC300596
Intermediate Similarity	0.7018	NPC237649
Intermediate Similarity	0.7017	NPC252572
Intermediate Similarity	0.7016	NPC195239
Intermediate Similarity	0.7016	NPC157828
Intermediate Similarity	0.7015	NPC472291
Intermediate Similarity	0.7011	NPC471997
Intermediate Similarity	0.7011	NPC477042
Intermediate Similarity	0.7011	NPC91179
Intermediate Similarity	0.7011	NPC263455
Intermediate Similarity	0.701	NPC213308
Intermediate Similarity	0.7005	NPC194040
Intermediate Similarity	0.7005	NPC66210
Intermediate Similarity	0.7005	NPC235684
Intermediate Similarity	0.7005	NPC160381
Intermediate Similarity	0.7	NPC167400
Remote Similarity	0.6995	NPC149708
Remote Similarity	0.6995	NPC248782
Remote Similarity	0.6995	NPC157583
Remote Similarity	0.6994	NPC70406
Remote Similarity	0.6989	NPC474492
Remote Similarity	0.6988	NPC472288
Remote Similarity	0.6988	NPC114310
Remote Similarity	0.6985	NPC61038
Remote Similarity	0.6984	NPC144381
Remote Similarity	0.6984	NPC329858
Remote Similarity	0.6984	NPC314333
Remote Similarity	0.6984	NPC469489
Remote Similarity	0.6979	NPC79356
Remote Similarity	0.6979	NPC102592
Remote Similarity	0.6979	NPC11445
Remote Similarity	0.6979	NPC292361
Remote Similarity	0.6979	NPC245916
Remote Similarity	0.6976	NPC276657
Remote Similarity	0.6974	NPC98864
Remote Similarity	0.6973	NPC71037
Remote Similarity	0.697	NPC270918
Remote Similarity	0.697	NPC321428
Remote Similarity	0.6965	NPC110182
Remote Similarity	0.6963	NPC326422
Remote Similarity	0.6963	NPC473821
Remote Similarity	0.6961	NPC302647
Remote Similarity	0.6959	NPC477045
Remote Similarity	0.6959	NPC241024
Remote Similarity	0.6959	NPC293917
Remote Similarity	0.6957	NPC164340
Remote Similarity	0.6954	NPC132539
Remote Similarity	0.6954	NPC200743
Remote Similarity	0.6954	NPC472259
Remote Similarity	0.6954	NPC281094
Remote Similarity	0.6954	NPC314648
Remote Similarity	0.6952	NPC133003
Remote Similarity	0.6952	NPC476423
Remote Similarity	0.695	NPC309845
Remote Similarity	0.695	NPC187255
Remote Similarity	0.6947	NPC472097
Remote Similarity	0.6943	NPC74153
Remote Similarity	0.6941	NPC159630
Remote Similarity	0.6941	NPC230085
Remote Similarity	0.6939	NPC328318

Drug Structure

NPD1573 OpenBabel08211701082D 33 34 0 0 1 0 0 0 0 0999 V2000 0.7041 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -3.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -4.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -4.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -5.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -4.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 -2.6204 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3769 -3.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -4.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 -3.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -5.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 -2.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6690 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6690 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3030 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0350 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6690 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3030 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1690 -2.5000 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 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 16 1 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 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	255.09
ALogP	-0.9115
MLogP	2.67
XLogP	3.329
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	59.3
RO5 Violation	0