NPASS drugs

Drug Information

Drug ID:	NPD2799
Drug Name:	bermoprofen
Molecular Formula:	C18H16O4
Canonical SMILES:	OC(=O)C(c1ccc2c(c1)C(=O)Cc1c(O2)ccc(c1)C)C
Standard InCHI:	InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
Standard InCHIKey:	REHLODZXMGOGQP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2799

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	1172
0.2-0.3	2199
0.3-0.4	4752
0.4-0.5	8106
0.5-0.6	3078
0.6-0.7	5284
0.7-0.8	5448
0.8-0.85	613
0.85-0.9	9
0.9-0.95	1
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	0.9015	NPC473019
High Similarity	0.8779	NPC89630
High Similarity	0.8777	NPC473988
High Similarity	0.8667	NPC475102
High Similarity	0.8613	NPC287533
High Similarity	0.8611	NPC154217
High Similarity	0.8542	NPC196137
High Similarity	0.8542	NPC1886
High Similarity	0.8519	NPC125887
High Similarity	0.85	NPC472516
Intermediate Similarity	0.8493	NPC39195
Intermediate Similarity	0.8483	NPC181388
Intermediate Similarity	0.8483	NPC477955
Intermediate Similarity	0.8483	NPC25844
Intermediate Similarity	0.8483	NPC470322
Intermediate Similarity	0.8472	NPC196459
Intermediate Similarity	0.8472	NPC470296
Intermediate Similarity	0.8472	NPC188632
Intermediate Similarity	0.8472	NPC112791
Intermediate Similarity	0.8472	NPC87609
Intermediate Similarity	0.8472	NPC94794
Intermediate Similarity	0.8467	NPC470977
Intermediate Similarity	0.8467	NPC196979
Intermediate Similarity	0.8467	NPC470976
Intermediate Similarity	0.8451	NPC477956
Intermediate Similarity	0.8451	NPC472515
Intermediate Similarity	0.8451	NPC473209
Intermediate Similarity	0.844	NPC332594
Intermediate Similarity	0.8425	NPC308200
Intermediate Similarity	0.8414	NPC234629
Intermediate Similarity	0.8414	NPC271288
Intermediate Similarity	0.8414	NPC469935
Intermediate Similarity	0.8414	NPC311741
Intermediate Similarity	0.8414	NPC469953
Intermediate Similarity	0.8414	NPC178627
Intermediate Similarity	0.8406	NPC118253
Intermediate Similarity	0.8403	NPC36181
Intermediate Similarity	0.8403	NPC144499
Intermediate Similarity	0.8394	NPC282230
Intermediate Similarity	0.8394	NPC86774
Intermediate Similarity	0.8394	NPC109778
Intermediate Similarity	0.8394	NPC183348
Intermediate Similarity	0.8394	NPC327457
Intermediate Similarity	0.8392	NPC69769
Intermediate Similarity	0.8392	NPC261227
Intermediate Similarity	0.8392	NPC270883
Intermediate Similarity	0.8392	NPC172986
Intermediate Similarity	0.8392	NPC235239
Intermediate Similarity	0.838	NPC36414
Intermediate Similarity	0.837	NPC237868
Intermediate Similarity	0.8369	NPC213603
Intermediate Similarity	0.8367	NPC161864
Intermediate Similarity	0.8367	NPC208303
Intermediate Similarity	0.8367	NPC145467
Intermediate Similarity	0.8356	NPC299011
Intermediate Similarity	0.8346	NPC311219
Intermediate Similarity	0.8345	NPC18585
Intermediate Similarity	0.8345	NPC106985
Intermediate Similarity	0.8345	NPC11700
Intermediate Similarity	0.8345	NPC166138
Intermediate Similarity	0.8333	NPC103362
Intermediate Similarity	0.8333	NPC15083
Intermediate Similarity	0.8333	NPC282300
Intermediate Similarity	0.8333	NPC477691
Intermediate Similarity	0.8333	NPC64908
Intermediate Similarity	0.8333	NPC205006
Intermediate Similarity	0.8333	NPC147688
Intermediate Similarity	0.8333	NPC156590
Intermediate Similarity	0.8333	NPC118840
Intermediate Similarity	0.8333	NPC110969
Intermediate Similarity	0.8333	NPC141549
Intermediate Similarity	0.8322	NPC216978
Intermediate Similarity	0.8322	NPC55018
Intermediate Similarity	0.8322	NPC317715
Intermediate Similarity	0.8322	NPC301217
Intermediate Similarity	0.8322	NPC220062
Intermediate Similarity	0.8322	NPC96565
Intermediate Similarity	0.8322	NPC148945
Intermediate Similarity	0.8322	NPC204561
Intermediate Similarity	0.8322	NPC303633
Intermediate Similarity	0.8322	NPC78835
Intermediate Similarity	0.8322	NPC312549
Intermediate Similarity	0.8322	NPC309512
Intermediate Similarity	0.8322	NPC209142
Intermediate Similarity	0.8322	NPC316960
Intermediate Similarity	0.8321	NPC54243
Intermediate Similarity	0.8321	NPC35744
Intermediate Similarity	0.8321	NPC66246
Intermediate Similarity	0.8321	NPC170546
Intermediate Similarity	0.8321	NPC264976
Intermediate Similarity	0.8311	NPC10027
Intermediate Similarity	0.8311	NPC469932
Intermediate Similarity	0.8311	NPC65775
Intermediate Similarity	0.8311	NPC471114
Intermediate Similarity	0.831	NPC472419
Intermediate Similarity	0.831	NPC253616
Intermediate Similarity	0.831	NPC62735
Intermediate Similarity	0.831	NPC153979
Intermediate Similarity	0.831	NPC103001
Intermediate Similarity	0.8309	NPC22783
Intermediate Similarity	0.8309	NPC293387
Intermediate Similarity	0.8299	NPC249942
Intermediate Similarity	0.8299	NPC180477
Intermediate Similarity	0.8299	NPC140120
Intermediate Similarity	0.8299	NPC297886
Intermediate Similarity	0.8298	NPC131039
Intermediate Similarity	0.8296	NPC4164
Intermediate Similarity	0.8296	NPC2771
Intermediate Similarity	0.8295	NPC51345
Intermediate Similarity	0.8288	NPC473013
Intermediate Similarity	0.8288	NPC326500
Intermediate Similarity	0.8288	NPC473015
Intermediate Similarity	0.8288	NPC311144
Intermediate Similarity	0.8288	NPC184649
Intermediate Similarity	0.8288	NPC303185
Intermediate Similarity	0.8284	NPC93730
Intermediate Similarity	0.8276	NPC11561
Intermediate Similarity	0.8276	NPC202981
Intermediate Similarity	0.8276	NPC226636
Intermediate Similarity	0.8267	NPC477690
Intermediate Similarity	0.8264	NPC475680
Intermediate Similarity	0.8264	NPC11056
Intermediate Similarity	0.8264	NPC477272
Intermediate Similarity	0.8264	NPC305355
Intermediate Similarity	0.8264	NPC159275
Intermediate Similarity	0.8264	NPC241100
Intermediate Similarity	0.8264	NPC150522
Intermediate Similarity	0.8261	NPC7569
Intermediate Similarity	0.8261	NPC278787
Intermediate Similarity	0.8261	NPC2989
Intermediate Similarity	0.8261	NPC245395
Intermediate Similarity	0.8258	NPC470092
Intermediate Similarity	0.8255	NPC471115
Intermediate Similarity	0.8255	NPC474735
Intermediate Similarity	0.8255	NPC29777
Intermediate Similarity	0.8255	NPC140133
Intermediate Similarity	0.8255	NPC158866
Intermediate Similarity	0.8252	NPC470669
Intermediate Similarity	0.8252	NPC199458
Intermediate Similarity	0.8252	NPC183639
Intermediate Similarity	0.8252	NPC201395
Intermediate Similarity	0.8252	NPC124269
Intermediate Similarity	0.8252	NPC474504
Intermediate Similarity	0.8252	NPC470672
Intermediate Similarity	0.8252	NPC21350
Intermediate Similarity	0.8252	NPC474487
Intermediate Similarity	0.8252	NPC470668
Intermediate Similarity	0.8252	NPC470671
Intermediate Similarity	0.8248	NPC2401
Intermediate Similarity	0.8244	NPC32298
Intermediate Similarity	0.8243	NPC135325
Intermediate Similarity	0.8243	NPC105415
Intermediate Similarity	0.8243	NPC186397
Intermediate Similarity	0.8243	NPC37135
Intermediate Similarity	0.8243	NPC266572
Intermediate Similarity	0.8243	NPC469933
Intermediate Similarity	0.8239	NPC274109
Intermediate Similarity	0.8239	NPC12165
Intermediate Similarity	0.8239	NPC41461
Intermediate Similarity	0.8239	NPC98115
Intermediate Similarity	0.8239	NPC24394
Intermediate Similarity	0.8239	NPC477243
Intermediate Similarity	0.8239	NPC66349
Intermediate Similarity	0.8239	NPC471542
Intermediate Similarity	0.8239	NPC249606
Intermediate Similarity	0.8239	NPC1486
Intermediate Similarity	0.8239	NPC186838
Intermediate Similarity	0.8239	NPC268081
Intermediate Similarity	0.8239	NPC25287
Intermediate Similarity	0.8239	NPC477244
Intermediate Similarity	0.8239	NPC477242
Intermediate Similarity	0.8239	NPC168105
Intermediate Similarity	0.8239	NPC150399
Intermediate Similarity	0.8235	NPC244750
Intermediate Similarity	0.8231	NPC57470
Intermediate Similarity	0.8231	NPC210826
Intermediate Similarity	0.8231	NPC286038
Intermediate Similarity	0.8231	NPC211565
Intermediate Similarity	0.8231	NPC60389
Intermediate Similarity	0.8227	NPC298900
Intermediate Similarity	0.8222	NPC56332
Intermediate Similarity	0.8222	NPC193805
Intermediate Similarity	0.8219	NPC219915
Intermediate Similarity	0.8219	NPC257097
Intermediate Similarity	0.8219	NPC278249
Intermediate Similarity	0.8219	NPC310130
Intermediate Similarity	0.8219	NPC212932
Intermediate Similarity	0.8219	NPC68104
Intermediate Similarity	0.8219	NPC149026
Intermediate Similarity	0.8219	NPC71739
Intermediate Similarity	0.8219	NPC190637
Intermediate Similarity	0.8219	NPC81697
Intermediate Similarity	0.8219	NPC91560
Intermediate Similarity	0.8219	NPC107177
Intermediate Similarity	0.8219	NPC175504
Intermediate Similarity	0.8219	NPC39329
Intermediate Similarity	0.8219	NPC125894
Intermediate Similarity	0.8219	NPC75049
Intermediate Similarity	0.8219	NPC77794
Intermediate Similarity	0.8219	NPC164980

Drug Structure

NPD2799 OpenBabel08211702552D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.3799 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -1.3477 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 2.5355 0.5290 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 1.5382 0.6037 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 2.4060 -1.1982 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 -2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -0.4467 0.0000 C 0 0 3 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 -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 4.5299 0.3795 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 5.5271 0.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 2.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011066
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.10
ALogP	0.3139
MLogP	3
XLogP	3.551
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	63.6
RO5 Violation	0