NPASS drugs

Drug Information

Drug ID:	NPD6616
Drug Name:	Fluocinonide
Molecular Formula:	C26H32F2O7
Canonical SMILES:	CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
Standard InCHI:	InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
Standard InCHIKey:	WJOHZNCJWYWUJD-IUGZLZTKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6616

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	187
0.1-0.2	988
0.2-0.3	3184
0.3-0.4	5677
0.4-0.5	9480
0.5-0.6	4853
0.6-0.7	4237
0.7-0.8	2167
0.8-0.85	111
0.85-0.9	5
0.9-0.95	0
0.95-1	1

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	0.9739	NPC313528
High Similarity	0.8696	NPC2766
High Similarity	0.8621	NPC235077
High Similarity	0.8618	NPC473255
High Similarity	0.8559	NPC178981
High Similarity	0.8522	NPC44063
Intermediate Similarity	0.8487	NPC471398
Intermediate Similarity	0.848	NPC473265
Intermediate Similarity	0.843	NPC297179
Intermediate Similarity	0.8413	NPC473888
Intermediate Similarity	0.8403	NPC471627
Intermediate Similarity	0.8403	NPC471173
Intermediate Similarity	0.8403	NPC52634
Intermediate Similarity	0.84	NPC47113
Intermediate Similarity	0.84	NPC174367
Intermediate Similarity	0.8361	NPC161065
Intermediate Similarity	0.8361	NPC319570
Intermediate Similarity	0.8346	NPC470880
Intermediate Similarity	0.8333	NPC287423
Intermediate Similarity	0.8333	NPC473253
Intermediate Similarity	0.8333	NPC42399
Intermediate Similarity	0.8333	NPC470882
Intermediate Similarity	0.8305	NPC474567
Intermediate Similarity	0.8293	NPC241192
Intermediate Similarity	0.8268	NPC311534
Intermediate Similarity	0.8264	NPC270958
Intermediate Similarity	0.8264	NPC152199
Intermediate Similarity	0.8264	NPC302471
Intermediate Similarity	0.8264	NPC235539
Intermediate Similarity	0.8264	NPC134869
Intermediate Similarity	0.825	NPC194100
Intermediate Similarity	0.8231	NPC471234
Intermediate Similarity	0.8226	NPC470921
Intermediate Similarity	0.8217	NPC471855
Intermediate Similarity	0.8211	NPC469488
Intermediate Similarity	0.8211	NPC473203
Intermediate Similarity	0.8189	NPC305496
Intermediate Similarity	0.8182	NPC474906
Intermediate Similarity	0.8182	NPC18547
Intermediate Similarity	0.8182	NPC243354
Intermediate Similarity	0.8175	NPC470922
Intermediate Similarity	0.8174	NPC22388
Intermediate Similarity	0.8167	NPC71348
Intermediate Similarity	0.816	NPC222688
Intermediate Similarity	0.8154	NPC88668
Intermediate Similarity	0.8151	NPC5284
Intermediate Similarity	0.8151	NPC197428
Intermediate Similarity	0.8151	NPC101450
Intermediate Similarity	0.8151	NPC163314
Intermediate Similarity	0.8145	NPC109973
Intermediate Similarity	0.8136	NPC258323
Intermediate Similarity	0.813	NPC204552
Intermediate Similarity	0.813	NPC188667
Intermediate Similarity	0.813	NPC118638
Intermediate Similarity	0.8125	NPC473620
Intermediate Similarity	0.812	NPC96377
Intermediate Similarity	0.8115	NPC266728
Intermediate Similarity	0.8115	NPC49492
Intermediate Similarity	0.8115	NPC207217
Intermediate Similarity	0.8103	NPC140723
Intermediate Similarity	0.8099	NPC202889
Intermediate Similarity	0.8099	NPC255017
Intermediate Similarity	0.8095	NPC1980
Intermediate Similarity	0.8095	NPC141196
Intermediate Similarity	0.8095	NPC238005
Intermediate Similarity	0.8083	NPC214797
Intermediate Similarity	0.8083	NPC201992
Intermediate Similarity	0.8083	NPC231589
Intermediate Similarity	0.8083	NPC118860
Intermediate Similarity	0.808	NPC46570
Intermediate Similarity	0.8077	NPC254614
Intermediate Similarity	0.8077	NPC100390
Intermediate Similarity	0.8067	NPC474242
Intermediate Similarity	0.8065	NPC268958
Intermediate Similarity	0.8062	NPC231529
Intermediate Similarity	0.8062	NPC473593
Intermediate Similarity	0.8062	NPC471407
Intermediate Similarity	0.8051	NPC220974
Intermediate Similarity	0.8049	NPC218970
Intermediate Similarity	0.8049	NPC239273
Intermediate Similarity	0.8047	NPC469757
Intermediate Similarity	0.8047	NPC146456
Intermediate Similarity	0.8047	NPC298841
Intermediate Similarity	0.8047	NPC471357
Intermediate Similarity	0.8047	NPC117702
Intermediate Similarity	0.8034	NPC29705
Intermediate Similarity	0.8034	NPC471293
Intermediate Similarity	0.8034	NPC255309
Intermediate Similarity	0.8033	NPC326542
Intermediate Similarity	0.8033	NPC477580
Intermediate Similarity	0.8033	NPC473798
Intermediate Similarity	0.8031	NPC241456
Intermediate Similarity	0.8031	NPC32868
Intermediate Similarity	0.8031	NPC277191
Intermediate Similarity	0.8031	NPC30188
Intermediate Similarity	0.8031	NPC190846
Intermediate Similarity	0.8031	NPC177820
Intermediate Similarity	0.8031	NPC8369
Intermediate Similarity	0.8031	NPC475194
Intermediate Similarity	0.8017	NPC289312
Intermediate Similarity	0.8017	NPC280782
Intermediate Similarity	0.8017	NPC234042
Intermediate Similarity	0.8017	NPC170487
Intermediate Similarity	0.8017	NPC207251
Intermediate Similarity	0.8017	NPC11252
Intermediate Similarity	0.8017	NPC152117
Intermediate Similarity	0.8016	NPC216866
Intermediate Similarity	0.8016	NPC107493
Intermediate Similarity	0.8	NPC144956
Intermediate Similarity	0.8	NPC107338
Intermediate Similarity	0.8	NPC173347
Intermediate Similarity	0.8	NPC471406
Intermediate Similarity	0.8	NPC474585
Intermediate Similarity	0.8	NPC42776
Intermediate Similarity	0.8	NPC79579
Intermediate Similarity	0.8	NPC112038
Intermediate Similarity	0.8	NPC109607
Intermediate Similarity	0.7984	NPC17772
Intermediate Similarity	0.7984	NPC69273
Intermediate Similarity	0.7984	NPC168899
Intermediate Similarity	0.7984	NPC293623
Intermediate Similarity	0.7983	NPC94529
Intermediate Similarity	0.7969	NPC198714
Intermediate Similarity	0.7969	NPC93368
Intermediate Similarity	0.7969	NPC285091
Intermediate Similarity	0.7967	NPC40632
Intermediate Similarity	0.7967	NPC298278
Intermediate Similarity	0.7967	NPC96312
Intermediate Similarity	0.7967	NPC251236
Intermediate Similarity	0.7967	NPC328374
Intermediate Similarity	0.7967	NPC243981
Intermediate Similarity	0.7966	NPC196528
Intermediate Similarity	0.7966	NPC470309
Intermediate Similarity	0.7955	NPC478069
Intermediate Similarity	0.7953	NPC27363
Intermediate Similarity	0.7953	NPC473979
Intermediate Similarity	0.7953	NPC469789
Intermediate Similarity	0.7953	NPC204812
Intermediate Similarity	0.7953	NPC120724
Intermediate Similarity	0.7951	NPC250109
Intermediate Similarity	0.7951	NPC198539
Intermediate Similarity	0.7951	NPC194273
Intermediate Similarity	0.7951	NPC51978
Intermediate Similarity	0.7951	NPC260665
Intermediate Similarity	0.7951	NPC320118
Intermediate Similarity	0.7951	NPC962
Intermediate Similarity	0.7951	NPC472926
Intermediate Similarity	0.7939	NPC102316
Intermediate Similarity	0.7937	NPC42675
Intermediate Similarity	0.7937	NPC477046
Intermediate Similarity	0.7937	NPC102822
Intermediate Similarity	0.7934	NPC207689
Intermediate Similarity	0.7934	NPC43775
Intermediate Similarity	0.7934	NPC471243
Intermediate Similarity	0.7923	NPC86159
Intermediate Similarity	0.7923	NPC469753
Intermediate Similarity	0.7923	NPC197707
Intermediate Similarity	0.7923	NPC6108
Intermediate Similarity	0.7923	NPC469752
Intermediate Similarity	0.7923	NPC471360
Intermediate Similarity	0.7923	NPC70542
Intermediate Similarity	0.7923	NPC471359
Intermediate Similarity	0.7923	NPC469751
Intermediate Similarity	0.7923	NPC251866
Intermediate Similarity	0.7923	NPC471358
Intermediate Similarity	0.7923	NPC469755
Intermediate Similarity	0.7923	NPC469754
Intermediate Similarity	0.7923	NPC471361
Intermediate Similarity	0.7923	NPC264192
Intermediate Similarity	0.7923	NPC180079
Intermediate Similarity	0.7923	NPC471352
Intermediate Similarity	0.7923	NPC284406
Intermediate Similarity	0.7923	NPC219085
Intermediate Similarity	0.7923	NPC89514
Intermediate Similarity	0.7923	NPC17896
Intermediate Similarity	0.7923	NPC10823
Intermediate Similarity	0.7923	NPC9499
Intermediate Similarity	0.792	NPC9674
Intermediate Similarity	0.792	NPC61520
Intermediate Similarity	0.792	NPC472933
Intermediate Similarity	0.792	NPC19028
Intermediate Similarity	0.792	NPC470777
Intermediate Similarity	0.792	NPC476529
Intermediate Similarity	0.792	NPC475775
Intermediate Similarity	0.7917	NPC241927
Intermediate Similarity	0.7917	NPC304495
Intermediate Similarity	0.7917	NPC470257
Intermediate Similarity	0.7917	NPC258543
Intermediate Similarity	0.7903	NPC474654
Intermediate Similarity	0.7903	NPC97908
Intermediate Similarity	0.7903	NPC471854
Intermediate Similarity	0.7903	NPC27999
Intermediate Similarity	0.7903	NPC470854
Intermediate Similarity	0.7903	NPC122033
Intermediate Similarity	0.7903	NPC287343
Intermediate Similarity	0.7903	NPC477116
Intermediate Similarity	0.7899	NPC59530
Intermediate Similarity	0.7899	NPC144854
Intermediate Similarity	0.7899	NPC3316
Intermediate Similarity	0.7895	NPC171619

Drug Structure

NPD6616 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 3.1980 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 1.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -3.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -2.3058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8077 -2.7712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4210 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -4.1678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6138 -1.3747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8047 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -1.3756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9253 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -2.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0008 -1.3752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6141 -2.3053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1942 -0.9098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 -5.1275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -1.3520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -4.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -0.7537 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 3.5167 0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 29 2 0 0 0 0 13 33 1 0 0 0 0 14 30 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 6 0 0 0 16 25 1 1 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 27 1 1 0 0 0 19 25 1 6 0 0 0 19 31 1 0 0 0 0 20 32 2 0 0 0 0 21 26 1 1 0 0 0 21 34 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 1 0 0 0 24 26 1 1 0 0 0 25 28 1 1 0 0 0 26 20 1 6 0 0 0 26 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000421
DrugBank	DB01047
ChEMBL	CHEMBL1501
IUPHAR/BPS	7078
PharmaGKB	PA449664
KEGG Drug	D00325
PubChem CID	9642
ChEBI	5109
CAS Number	356-12-7

Drug Properties

Molecular Weight	494.21
ALogP	0.0861
MLogP	3.33
XLogP	1.893
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	99.13
RO5 Violation	0