NPASS drugs

Drug Information

Drug ID:	NPD2345
Drug Name:	Zaltoprofen
Molecular Formula:	C17H14O3S
Canonical SMILES:	OC(=O)C(c1ccc2c(c1)CC(=O)c1c(S2)cccc1)C
Standard InCHI:	InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
Standard InCHIKey:	MUXFZBHBYYYLTH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2345

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	165
0.1-0.2	1040
0.2-0.3	2343
0.3-0.4	7459
0.4-0.5	11762
0.5-0.6	7170
0.6-0.7	905
0.7-0.8	45
0.8-0.85	1
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	0.8482	NPC329556
Intermediate Similarity	0.75	NPC471721
Intermediate Similarity	0.748	NPC66208
Intermediate Similarity	0.7479	NPC329282
Intermediate Similarity	0.7419	NPC93287
Intermediate Similarity	0.7417	NPC134120
Intermediate Similarity	0.7417	NPC105899
Intermediate Similarity	0.7395	NPC247976
Intermediate Similarity	0.7395	NPC255676
Intermediate Similarity	0.7391	NPC172925
Intermediate Similarity	0.7377	NPC318327
Intermediate Similarity	0.7355	NPC37914
Intermediate Similarity	0.7321	NPC329064
Intermediate Similarity	0.7311	NPC304873
Intermediate Similarity	0.7311	NPC25458
Intermediate Similarity	0.7302	NPC186933
Intermediate Similarity	0.7281	NPC110704
Intermediate Similarity	0.7232	NPC322387
Intermediate Similarity	0.7213	NPC100767
Intermediate Similarity	0.72	NPC292834
Intermediate Similarity	0.72	NPC186128
Intermediate Similarity	0.7188	NPC158157
Intermediate Similarity	0.7143	NPC217621
Intermediate Similarity	0.7143	NPC143768
Intermediate Similarity	0.7143	NPC318067
Intermediate Similarity	0.7131	NPC172483
Intermediate Similarity	0.7121	NPC269923
Intermediate Similarity	0.7121	NPC167323
Intermediate Similarity	0.712	NPC474057
Intermediate Similarity	0.712	NPC265513
Intermediate Similarity	0.7107	NPC274443
Intermediate Similarity	0.7083	NPC225079
Intermediate Similarity	0.7077	NPC318173
Intermediate Similarity	0.7063	NPC280789
Intermediate Similarity	0.7059	NPC229242
Intermediate Similarity	0.7043	NPC274455
Intermediate Similarity	0.7043	NPC70940
Intermediate Similarity	0.7043	NPC86670
Intermediate Similarity	0.7031	NPC476357
Intermediate Similarity	0.7025	NPC244427
Intermediate Similarity	0.7025	NPC222390
Intermediate Similarity	0.7023	NPC202015
Intermediate Similarity	0.7016	NPC203732
Intermediate Similarity	0.7015	NPC328107
Intermediate Similarity	0.7015	NPC85511
Intermediate Similarity	0.7008	NPC470253
Remote Similarity	0.6975	NPC253423
Remote Similarity	0.6953	NPC196673
Remote Similarity	0.6942	NPC136810
Remote Similarity	0.6942	NPC133809
Remote Similarity	0.6942	NPC128248
Remote Similarity	0.6935	NPC83409
Remote Similarity	0.6935	NPC94751
Remote Similarity	0.6935	NPC142326
Remote Similarity	0.6935	NPC185763
Remote Similarity	0.6929	NPC218855
Remote Similarity	0.6911	NPC472221
Remote Similarity	0.6911	NPC249067
Remote Similarity	0.6911	NPC472222
Remote Similarity	0.6899	NPC215419
Remote Similarity	0.6891	NPC261947
Remote Similarity	0.688	NPC249811
Remote Similarity	0.6875	NPC128368
Remote Similarity	0.6875	NPC285773
Remote Similarity	0.687	NPC80605
Remote Similarity	0.687	NPC222968
Remote Similarity	0.687	NPC323440
Remote Similarity	0.6864	NPC34243
Remote Similarity	0.6864	NPC261181
Remote Similarity	0.686	NPC228435
Remote Similarity	0.6855	NPC471186
Remote Similarity	0.685	NPC95126
Remote Similarity	0.685	NPC210089
Remote Similarity	0.685	NPC475002
Remote Similarity	0.6846	NPC322197
Remote Similarity	0.6833	NPC156021
Remote Similarity	0.6833	NPC289201
Remote Similarity	0.6822	NPC130591
Remote Similarity	0.6822	NPC234637
Remote Similarity	0.6822	NPC67377
Remote Similarity	0.6812	NPC115797
Remote Similarity	0.6812	NPC51448
Remote Similarity	0.6794	NPC469843
Remote Similarity	0.6783	NPC69057
Remote Similarity	0.678	NPC153885
Remote Similarity	0.6777	NPC49994
Remote Similarity	0.6769	NPC93181
Remote Similarity	0.6769	NPC217111
Remote Similarity	0.6767	NPC204784
Remote Similarity	0.6767	NPC476645
Remote Similarity	0.6765	NPC275145
Remote Similarity	0.6754	NPC95965
Remote Similarity	0.6752	NPC62765
Remote Similarity	0.6752	NPC277277
Remote Similarity	0.675	NPC61944
Remote Similarity	0.6748	NPC284477
Remote Similarity	0.6746	NPC211439
Remote Similarity	0.6746	NPC112903
Remote Similarity	0.6744	NPC471481
Remote Similarity	0.6726	NPC44830
Remote Similarity	0.6726	NPC273758
Remote Similarity	0.6723	NPC289883
Remote Similarity	0.6723	NPC238219
Remote Similarity	0.6721	NPC476042
Remote Similarity	0.6715	NPC295664
Remote Similarity	0.6711	NPC85059
Remote Similarity	0.6696	NPC12936
Remote Similarity	0.6696	NPC273033
Remote Similarity	0.6695	NPC86987
Remote Similarity	0.6695	NPC133461
Remote Similarity	0.6694	NPC226041
Remote Similarity	0.6694	NPC239185
Remote Similarity	0.6692	NPC294458
Remote Similarity	0.6692	NPC326664
Remote Similarity	0.6692	NPC472698
Remote Similarity	0.6692	NPC472697
Remote Similarity	0.6691	NPC68167
Remote Similarity	0.6667	NPC42211
Remote Similarity	0.6667	NPC79496
Remote Similarity	0.6667	NPC260233
Remote Similarity	0.6667	NPC418308
Remote Similarity	0.6667	NPC85560
Remote Similarity	0.6667	NPC264728
Remote Similarity	0.6667	NPC282895
Remote Similarity	0.6667	NPC244933
Remote Similarity	0.6667	NPC472981
Remote Similarity	0.6667	NPC9822
Remote Similarity	0.6667	NPC473325
Remote Similarity	0.6667	NPC275576
Remote Similarity	0.6667	NPC470765
Remote Similarity	0.6667	NPC158282
Remote Similarity	0.6646	NPC145990
Remote Similarity	0.6643	NPC229894
Remote Similarity	0.6641	NPC306740
Remote Similarity	0.6641	NPC221275
Remote Similarity	0.6641	NPC274839
Remote Similarity	0.6639	NPC188844
Remote Similarity	0.6639	NPC134882
Remote Similarity	0.6639	NPC323420
Remote Similarity	0.6639	NPC1682
Remote Similarity	0.6639	NPC329387
Remote Similarity	0.6639	NPC145052
Remote Similarity	0.6639	NPC59677
Remote Similarity	0.6639	NPC317280
Remote Similarity	0.6639	NPC155232
Remote Similarity	0.6619	NPC473220
Remote Similarity	0.6619	NPC169913
Remote Similarity	0.6619	NPC470753
Remote Similarity	0.6617	NPC228318
Remote Similarity	0.6614	NPC141523
Remote Similarity	0.6614	NPC156648
Remote Similarity	0.6613	NPC320891
Remote Similarity	0.6612	NPC185208
Remote Similarity	0.6612	NPC12695
Remote Similarity	0.6612	NPC219573
Remote Similarity	0.661	NPC19256
Remote Similarity	0.661	NPC173413
Remote Similarity	0.6607	NPC127343
Remote Similarity	0.6607	NPC190567
Remote Similarity	0.6607	NPC71664
Remote Similarity	0.6596	NPC471832
Remote Similarity	0.6596	NPC117899
Remote Similarity	0.6594	NPC236189
Remote Similarity	0.6594	NPC475082
Remote Similarity	0.6593	NPC473243
Remote Similarity	0.6593	NPC232958
Remote Similarity	0.6589	NPC133308
Remote Similarity	0.6587	NPC209632
Remote Similarity	0.6585	NPC118343
Remote Similarity	0.6585	NPC221825
Remote Similarity	0.6585	NPC325497
Remote Similarity	0.6581	NPC157778
Remote Similarity	0.6581	NPC477704
Remote Similarity	0.6581	NPC267262
Remote Similarity	0.6581	NPC477693
Remote Similarity	0.6579	NPC288903
Remote Similarity	0.6571	NPC478165
Remote Similarity	0.6571	NPC478162
Remote Similarity	0.6569	NPC223351
Remote Similarity	0.6567	NPC273282
Remote Similarity	0.6567	NPC474890
Remote Similarity	0.6567	NPC328694
Remote Similarity	0.6567	NPC161943
Remote Similarity	0.6565	NPC211421
Remote Similarity	0.6565	NPC153053
Remote Similarity	0.6562	NPC281604
Remote Similarity	0.6562	NPC85493
Remote Similarity	0.656	NPC301943
Remote Similarity	0.656	NPC474365
Remote Similarity	0.6557	NPC477767
Remote Similarity	0.6557	NPC270654
Remote Similarity	0.6557	NPC265220
Remote Similarity	0.6557	NPC240042
Remote Similarity	0.6555	NPC284475
Remote Similarity	0.6555	NPC141607
Remote Similarity	0.6555	NPC187725
Remote Similarity	0.6552	NPC307
Remote Similarity	0.6552	NPC318107
Remote Similarity	0.6552	NPC160339
Remote Similarity	0.6544	NPC144547

Drug Structure

NPD2345 OpenBabel08211702172D 22 24 0 0 1 0 0 0 0 0999 V2000 3.3799 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 2.1235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 0.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 1.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06737
ChEMBL	CHEMBL1765291
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01547
PubChem CID
ChEBI	32306
CAS Number	74711-43-6

Drug Properties

Molecular Weight	298.07
ALogP	0.4166
MLogP	2.89
XLogP	3.559
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	79.67
RO5 Violation	0