NPASS drugs

Drug Information

Drug ID:	NPD1879
Drug Name:	Aceclofenac
Molecular Formula:	C16H13Cl2NO4
Canonical SMILES:	OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Standard InCHI:	InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
Standard InCHIKey:	MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1879

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	152
0.1-0.2	1043
0.2-0.3	5091
0.3-0.4	11420
0.4-0.5	11436
0.5-0.6	1680
0.6-0.7	68
0.7-0.8	0
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
Remote Similarity	0.6813	NPC287358
Remote Similarity	0.6782	NPC182131
Remote Similarity	0.6625	NPC253476
Remote Similarity	0.6585	NPC43477
Remote Similarity	0.6584	NPC173295
Remote Similarity	0.6509	NPC300596
Remote Similarity	0.6509	NPC237649
Remote Similarity	0.6452	NPC268534
Remote Similarity	0.6448	NPC475685
Remote Similarity	0.6444	NPC177261
Remote Similarity	0.6424	NPC242933
Remote Similarity	0.6375	NPC194562
Remote Similarity	0.6325	NPC315051
Remote Similarity	0.6323	NPC279385
Remote Similarity	0.6323	NPC179605
Remote Similarity	0.6312	NPC209389
Remote Similarity	0.6304	NPC475094
Remote Similarity	0.6299	NPC229353
Remote Similarity	0.629	NPC477159
Remote Similarity	0.6284	NPC129624
Remote Similarity	0.6282	NPC103292
Remote Similarity	0.6281	NPC477999
Remote Similarity	0.6278	NPC470971
Remote Similarity	0.6266	NPC226794
Remote Similarity	0.6266	NPC192533
Remote Similarity	0.6257	NPC471742
Remote Similarity	0.625	NPC472241
Remote Similarity	0.6236	NPC176983
Remote Similarity	0.6236	NPC286871
Remote Similarity	0.6235	NPC472242
Remote Similarity	0.6218	NPC130931
Remote Similarity	0.6211	NPC122235
Remote Similarity	0.62	NPC313981
Remote Similarity	0.6199	NPC146370
Remote Similarity	0.618	NPC201424
Remote Similarity	0.6164	NPC317758
Remote Similarity	0.6141	NPC13367
Remote Similarity	0.6135	NPC314098
Remote Similarity	0.6131	NPC472243
Remote Similarity	0.6126	NPC284706
Remote Similarity	0.6121	NPC313352
Remote Similarity	0.6117	NPC470317
Remote Similarity	0.6117	NPC469358
Remote Similarity	0.6111	NPC313757
Remote Similarity	0.6105	NPC282092
Remote Similarity	0.6105	NPC315555
Remote Similarity	0.6101	NPC254698
Remote Similarity	0.6087	NPC285622
Remote Similarity	0.6076	NPC257490
Remote Similarity	0.6066	NPC471778
Remote Similarity	0.6057	NPC314223
Remote Similarity	0.6053	NPC49184
Remote Similarity	0.6049	NPC72473
Remote Similarity	0.6049	NPC307437
Remote Similarity	0.6049	NPC58827
Remote Similarity	0.6042	NPC477998
Remote Similarity	0.6038	NPC39818
Remote Similarity	0.6032	NPC471785
Remote Similarity	0.6013	NPC150323
Remote Similarity	0.6011	NPC36836
Remote Similarity	0.6011	NPC63370
Remote Similarity	0.6011	NPC29285
Remote Similarity	0.601	NPC313293
Remote Similarity	0.6	NPC79618
Remote Similarity	0.6	NPC309531
Remote Similarity	0.6	NPC472102
Remote Similarity	0.6	NPC204303
Remote Similarity	0.6	NPC315368
Remote Similarity	0.5991	NPC323198
Remote Similarity	0.5989	NPC111275
Remote Similarity	0.5988	NPC190945
Remote Similarity	0.5987	NPC228515
Remote Similarity	0.5978	NPC123241
Remote Similarity	0.5978	NPC61013
Remote Similarity	0.5976	NPC477432
Remote Similarity	0.5976	NPC319645
Remote Similarity	0.5969	NPC21483
Remote Similarity	0.5969	NPC316141
Remote Similarity	0.5969	NPC198205
Remote Similarity	0.5967	NPC282339
Remote Similarity	0.5967	NPC199737
Remote Similarity	0.5967	NPC99632
Remote Similarity	0.5949	NPC291962
Remote Similarity	0.5949	NPC177684
Remote Similarity	0.5944	NPC36495
Remote Similarity	0.5944	NPC193410
Remote Similarity	0.5936	NPC471743
Remote Similarity	0.5934	NPC292143
Remote Similarity	0.5934	NPC189116
Remote Similarity	0.5934	NPC139506
Remote Similarity	0.593	NPC308197
Remote Similarity	0.5928	NPC473298
Remote Similarity	0.5928	NPC474059
Remote Similarity	0.5926	NPC470343
Remote Similarity	0.5926	NPC472244
Remote Similarity	0.5926	NPC11149
Remote Similarity	0.5926	NPC283810
Remote Similarity	0.5917	NPC159722
Remote Similarity	0.5916	NPC245741
Remote Similarity	0.5912	NPC161956
Remote Similarity	0.5912	NPC474058
Remote Similarity	0.5912	NPC27904
Remote Similarity	0.5912	NPC248117
Remote Similarity	0.5912	NPC112373
Remote Similarity	0.5912	NPC143457
Remote Similarity	0.5912	NPC258531
Remote Similarity	0.5909	NPC90967
Remote Similarity	0.5909	NPC144691
Remote Similarity	0.5909	NPC198390
Remote Similarity	0.5907	NPC181928
Remote Similarity	0.5904	NPC186669
Remote Similarity	0.5896	NPC130797
Remote Similarity	0.5895	NPC71037
Remote Similarity	0.589	NPC322433
Remote Similarity	0.589	NPC65310
Remote Similarity	0.5889	NPC477887
Remote Similarity	0.5889	NPC153694
Remote Similarity	0.5889	NPC211525
Remote Similarity	0.5885	NPC52262
Remote Similarity	0.5882	NPC181527
Remote Similarity	0.5879	NPC85651
Remote Similarity	0.5879	NPC112752
Remote Similarity	0.5879	NPC293458
Remote Similarity	0.5879	NPC311054
Remote Similarity	0.5876	NPC316405
Remote Similarity	0.5874	NPC25961
Remote Similarity	0.5873	NPC55772
Remote Similarity	0.586	NPC147957
Remote Similarity	0.5858	NPC325599
Remote Similarity	0.5857	NPC249428
Remote Similarity	0.5856	NPC263709
Remote Similarity	0.5856	NPC97380
Remote Similarity	0.5856	NPC148468
Remote Similarity	0.5856	NPC63210
Remote Similarity	0.5856	NPC310403
Remote Similarity	0.5856	NPC243673
Remote Similarity	0.5855	NPC90415
Remote Similarity	0.5855	NPC302790
Remote Similarity	0.5855	NPC194040
Remote Similarity	0.5851	NPC84347
Remote Similarity	0.585	NPC107828
Remote Similarity	0.585	NPC90358
Remote Similarity	0.5849	NPC226143
Remote Similarity	0.5842	NPC475223
Remote Similarity	0.5833	NPC97584
Remote Similarity	0.5833	NPC205652
Remote Similarity	0.5829	NPC302548
Remote Similarity	0.5829	NPC475559
Remote Similarity	0.5829	NPC476425
Remote Similarity	0.5828	NPC205946
Remote Similarity	0.5828	NPC474926
Remote Similarity	0.5825	NPC473815
Remote Similarity	0.5824	NPC93653
Remote Similarity	0.5824	NPC322644
Remote Similarity	0.5819	NPC473329
Remote Similarity	0.5817	NPC158854
Remote Similarity	0.5813	NPC246983
Remote Similarity	0.5813	NPC475448
Remote Similarity	0.5813	NPC476115
Remote Similarity	0.5808	NPC34717
Remote Similarity	0.5806	NPC472118
Remote Similarity	0.5793	NPC250476
Remote Similarity	0.5792	NPC253667
Remote Similarity	0.5792	NPC176371
Remote Similarity	0.5792	NPC472121
Remote Similarity	0.5792	NPC136573
Remote Similarity	0.5792	NPC35510
Remote Similarity	0.5789	NPC172170
Remote Similarity	0.5789	NPC256268
Remote Similarity	0.5789	NPC434
Remote Similarity	0.5789	NPC213468
Remote Similarity	0.5789	NPC99043
Remote Similarity	0.5789	NPC321211
Remote Similarity	0.5789	NPC218594
Remote Similarity	0.5787	NPC55493
Remote Similarity	0.5784	NPC472114
Remote Similarity	0.5784	NPC214960
Remote Similarity	0.5784	NPC279527
Remote Similarity	0.5784	NPC472115
Remote Similarity	0.5781	NPC243058
Remote Similarity	0.5779	NPC97100
Remote Similarity	0.5779	NPC473375
Remote Similarity	0.5778	NPC161827
Remote Similarity	0.5775	NPC112336
Remote Similarity	0.5775	NPC9822
Remote Similarity	0.5775	NPC474814
Remote Similarity	0.5773	NPC160381
Remote Similarity	0.5771	NPC241024
Remote Similarity	0.5769	NPC57051
Remote Similarity	0.5767	NPC476441
Remote Similarity	0.5765	NPC154339
Remote Similarity	0.5765	NPC329858
Remote Similarity	0.5763	NPC242000
Remote Similarity	0.5762	NPC476198
Remote Similarity	0.5756	NPC18661
Remote Similarity	0.5753	NPC223595
Remote Similarity	0.5753	NPC78020
Remote Similarity	0.5753	NPC167724
Remote Similarity	0.5753	NPC224970
Remote Similarity	0.575	NPC478049

Drug Structure

NPD1879 OpenBabel08211701392D 25 26 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002302
DrugBank	DB06736
ChEMBL	CHEMBL93645
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01545
PubChem CID
ChEBI	31159
CAS Number	89796-99-6

Drug Properties

Molecular Weight	353.02
ALogP	0.5703
MLogP	2.45
XLogP	3.823
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	75.63
RO5 Violation	0