NPASS drugs

Drug Information

Drug ID:	NPD17
Drug Name:	Fenoprofen Calcium
Molecular Formula:	2C15H14O3.Ca.2H2O
Canonical SMILES:	[O-]C(=O)C(c1cccc(c1)Oc1ccccc1)C.[O-]C(=O)C(c1cccc(c1)Oc1ccccc1)C.O.O.[Ca+2]
Standard InCHI:	InChI=1S/2C15H14O3.Ca.2H2O/c21-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h22-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
Standard InCHIKey:	LZPBLUATTGKZBH-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD17

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	228
0.1-0.2	1169
0.2-0.3	2300
0.3-0.4	5814
0.4-0.5	7511
0.5-0.6	2683
0.6-0.7	8113
0.7-0.8	3030
0.8-0.85	40
0.85-0.9	2
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
High Similarity	0.8879	NPC322358
High Similarity	0.8534	NPC233238
Intermediate Similarity	0.843	NPC234956
Intermediate Similarity	0.839	NPC109241
Intermediate Similarity	0.8362	NPC259554
Intermediate Similarity	0.832	NPC111088
Intermediate Similarity	0.832	NPC107846
Intermediate Similarity	0.8305	NPC280760
Intermediate Similarity	0.8261	NPC1065
Intermediate Similarity	0.8254	NPC165556
Intermediate Similarity	0.825	NPC220540
Intermediate Similarity	0.825	NPC51345
Intermediate Similarity	0.8217	NPC109778
Intermediate Similarity	0.8217	NPC473271
Intermediate Similarity	0.8182	NPC475011
Intermediate Similarity	0.8182	NPC470860
Intermediate Similarity	0.8162	NPC24075
Intermediate Similarity	0.816	NPC69403
Intermediate Similarity	0.816	NPC291189
Intermediate Similarity	0.8125	NPC223807
Intermediate Similarity	0.8125	NPC37512
Intermediate Similarity	0.8115	NPC471498
Intermediate Similarity	0.8115	NPC471503
Intermediate Similarity	0.8106	NPC311339
Intermediate Similarity	0.8106	NPC213122
Intermediate Similarity	0.8095	NPC320287
Intermediate Similarity	0.8062	NPC2401
Intermediate Similarity	0.8062	NPC2596
Intermediate Similarity	0.8051	NPC234639
Intermediate Similarity	0.8049	NPC293424
Intermediate Similarity	0.8047	NPC475236
Intermediate Similarity	0.8045	NPC298900
Intermediate Similarity	0.8045	NPC211386
Intermediate Similarity	0.8045	NPC470844
Intermediate Similarity	0.8033	NPC316062
Intermediate Similarity	0.8031	NPC221798
Intermediate Similarity	0.8031	NPC140521
Intermediate Similarity	0.8017	NPC238115
Intermediate Similarity	0.8015	NPC301717
Intermediate Similarity	0.8	NPC475028
Intermediate Similarity	0.8	NPC103001
Intermediate Similarity	0.8	NPC476025
Intermediate Similarity	0.7984	NPC264976
Intermediate Similarity	0.7984	NPC61779
Intermediate Similarity	0.7984	NPC281020
Intermediate Similarity	0.7983	NPC25067
Intermediate Similarity	0.7983	NPC88868
Intermediate Similarity	0.7983	NPC231251
Intermediate Similarity	0.7983	NPC303521
Intermediate Similarity	0.7969	NPC249836
Intermediate Similarity	0.7967	NPC45104
Intermediate Similarity	0.7967	NPC469954
Intermediate Similarity	0.7966	NPC291837
Intermediate Similarity	0.7956	NPC220106
Intermediate Similarity	0.7953	NPC279379
Intermediate Similarity	0.7953	NPC470887
Intermediate Similarity	0.7949	NPC317592
Intermediate Similarity	0.7941	NPC475012
Intermediate Similarity	0.7939	NPC327457
Intermediate Similarity	0.7939	NPC86774
Intermediate Similarity	0.7939	NPC2989
Intermediate Similarity	0.7939	NPC475102
Intermediate Similarity	0.7931	NPC38209
Intermediate Similarity	0.792	NPC471504
Intermediate Similarity	0.792	NPC473290
Intermediate Similarity	0.7913	NPC307425
Intermediate Similarity	0.791	NPC475029
Intermediate Similarity	0.791	NPC72796
Intermediate Similarity	0.791	NPC476018
Intermediate Similarity	0.791	NPC44245
Intermediate Similarity	0.7907	NPC154275
Intermediate Similarity	0.7907	NPC177925
Intermediate Similarity	0.7899	NPC105648
Intermediate Similarity	0.7895	NPC55147
Intermediate Similarity	0.7891	NPC78446
Intermediate Similarity	0.7891	NPC89630
Intermediate Similarity	0.7883	NPC475063
Intermediate Similarity	0.7883	NPC473209
Intermediate Similarity	0.7883	NPC254994
Intermediate Similarity	0.7883	NPC136095
Intermediate Similarity	0.7883	NPC326065
Intermediate Similarity	0.7883	NPC475044
Intermediate Similarity	0.7874	NPC476332
Intermediate Similarity	0.7874	NPC473464
Intermediate Similarity	0.7872	NPC142863
Intermediate Similarity	0.7863	NPC473855
Intermediate Similarity	0.7857	NPC131766
Intermediate Similarity	0.7857	NPC32470
Intermediate Similarity	0.7857	NPC29577
Intermediate Similarity	0.7857	NPC322569
Intermediate Similarity	0.7857	NPC134621
Intermediate Similarity	0.7845	NPC298224
Intermediate Similarity	0.7842	NPC473090
Intermediate Similarity	0.7842	NPC472840
Intermediate Similarity	0.784	NPC35744
Intermediate Similarity	0.7836	NPC37065
Intermediate Similarity	0.7836	NPC292998
Intermediate Similarity	0.7833	NPC2682
Intermediate Similarity	0.7832	NPC474975
Intermediate Similarity	0.7829	NPC2771
Intermediate Similarity	0.7826	NPC107101
Intermediate Similarity	0.7823	NPC240664
Intermediate Similarity	0.781	NPC36414
Intermediate Similarity	0.781	NPC476191
Intermediate Similarity	0.7801	NPC473927
Intermediate Similarity	0.7801	NPC267509
Intermediate Similarity	0.7801	NPC286038
Intermediate Similarity	0.7801	NPC237208
Intermediate Similarity	0.7787	NPC303522
Intermediate Similarity	0.7786	NPC95123
Intermediate Similarity	0.7786	NPC125887
Intermediate Similarity	0.7786	NPC470932
Intermediate Similarity	0.7786	NPC66404
Intermediate Similarity	0.7778	NPC474874
Intermediate Similarity	0.7778	NPC246214
Intermediate Similarity	0.777	NPC254010
Intermediate Similarity	0.777	NPC250755
Intermediate Similarity	0.7769	NPC474737
Intermediate Similarity	0.7769	NPC23332
Intermediate Similarity	0.7761	NPC54503
Intermediate Similarity	0.7761	NPC205915
Intermediate Similarity	0.776	NPC32298
Intermediate Similarity	0.776	NPC166591
Intermediate Similarity	0.776	NPC205502
Intermediate Similarity	0.7759	NPC300166
Intermediate Similarity	0.7752	NPC470163
Intermediate Similarity	0.7752	NPC470162
Intermediate Similarity	0.7746	NPC66991
Intermediate Similarity	0.7744	NPC279596
Intermediate Similarity	0.7744	NPC196979
Intermediate Similarity	0.7744	NPC470976
Intermediate Similarity	0.7744	NPC470977
Intermediate Similarity	0.7737	NPC474943
Intermediate Similarity	0.7737	NPC62735
Intermediate Similarity	0.7737	NPC475005
Intermediate Similarity	0.7737	NPC307883
Intermediate Similarity	0.773	NPC287275
Intermediate Similarity	0.7727	NPC241354
Intermediate Similarity	0.7727	NPC66246
Intermediate Similarity	0.7727	NPC170546
Intermediate Similarity	0.7724	NPC87563
Intermediate Similarity	0.7724	NPC252004
Intermediate Similarity	0.7724	NPC235250
Intermediate Similarity	0.7721	NPC163029
Intermediate Similarity	0.7717	NPC267064
Intermediate Similarity	0.7714	NPC471639
Intermediate Similarity	0.7714	NPC1534
Intermediate Similarity	0.7714	NPC471643
Intermediate Similarity	0.7714	NPC18211
Intermediate Similarity	0.771	NPC41721
Intermediate Similarity	0.771	NPC298884
Intermediate Similarity	0.771	NPC264428
Intermediate Similarity	0.771	NPC161322
Intermediate Similarity	0.7708	NPC470107
Intermediate Similarity	0.7704	NPC5310
Intermediate Similarity	0.7704	NPC4982
Intermediate Similarity	0.7704	NPC300776
Intermediate Similarity	0.7704	NPC176814
Intermediate Similarity	0.7704	NPC68779
Intermediate Similarity	0.7698	NPC54243
Intermediate Similarity	0.7698	NPC171094
Intermediate Similarity	0.7698	NPC210354
Intermediate Similarity	0.7698	NPC275734
Intermediate Similarity	0.7698	NPC176586
Intermediate Similarity	0.7698	NPC98748
Intermediate Similarity	0.7698	NPC31751
Intermediate Similarity	0.7698	NPC253481
Intermediate Similarity	0.7698	NPC253722
Intermediate Similarity	0.7692	NPC474306
Intermediate Similarity	0.7692	NPC105415
Intermediate Similarity	0.7692	NPC52035
Intermediate Similarity	0.7692	NPC470858
Intermediate Similarity	0.7692	NPC88403
Intermediate Similarity	0.7692	NPC224657
Intermediate Similarity	0.7692	NPC475848
Intermediate Similarity	0.7692	NPC170749
Intermediate Similarity	0.7692	NPC3221
Intermediate Similarity	0.7687	NPC284424
Intermediate Similarity	0.7687	NPC293253
Intermediate Similarity	0.7687	NPC307289
Intermediate Similarity	0.7687	NPC175159
Intermediate Similarity	0.7687	NPC278556
Intermediate Similarity	0.7687	NPC183103
Intermediate Similarity	0.7686	NPC183648
Intermediate Similarity	0.7681	NPC473988
Intermediate Similarity	0.7681	NPC475045
Intermediate Similarity	0.768	NPC325295
Intermediate Similarity	0.768	NPC76308
Intermediate Similarity	0.7676	NPC24257
Intermediate Similarity	0.7676	NPC153620
Intermediate Similarity	0.7676	NPC154217
Intermediate Similarity	0.7674	NPC315807
Intermediate Similarity	0.7674	NPC474691
Intermediate Similarity	0.7674	NPC141252
Intermediate Similarity	0.7674	NPC11799
Intermediate Similarity	0.7669	NPC228184
Intermediate Similarity	0.7669	NPC183348
Intermediate Similarity	0.7669	NPC282230
Intermediate Similarity	0.7669	NPC285776
Intermediate Similarity	0.7664	NPC254741

Drug Structure

NPD17 OpenBabel08201723022D 43 42 0 0 1 0 0 0 0 0999 V2000 7.0310 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3056 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3962 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3056 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7589 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3962 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6683 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7589 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8496 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6683 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -0.5250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5776 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4343 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.5250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2530 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -1.1304 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 4.4437 -7.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -6.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -7.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -7.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -6.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -6.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 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 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 M CHG 3 17 -1 35 -1 37 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	241.09
ALogP	-0.7769
MLogP	2.78
XLogP	4.147
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	49.36
RO5 Violation	0