NPASS drugs

Drug Information

Drug ID:	NPD5988
Drug Name:	Fluocinolone Acetonide
Molecular Formula:	C24H30F2O6
Canonical SMILES:	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/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Standard InCHIKey:	FEBLZLNTKCEFIT-VSXGLTOVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5988

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	184
0.1-0.2	1000
0.2-0.3	3237
0.3-0.4	5740
0.4-0.5	9639
0.5-0.6	5119
0.6-0.7	4231
0.7-0.8	1674
0.8-0.85	62
0.85-0.9	3
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	1.0	NPC313528
High Similarity	0.885	NPC235077
High Similarity	0.8621	NPC178981
High Similarity	0.8596	NPC2766
Intermediate Similarity	0.8462	NPC471627
Intermediate Similarity	0.8462	NPC471173
Intermediate Similarity	0.8421	NPC44063
Intermediate Similarity	0.8374	NPC473255
Intermediate Similarity	0.8319	NPC302471
Intermediate Similarity	0.825	NPC218970
Intermediate Similarity	0.824	NPC473265
Intermediate Similarity	0.824	NPC305496
Intermediate Similarity	0.8235	NPC471398
Intermediate Similarity	0.8214	NPC144956
Intermediate Similarity	0.8205	NPC163314
Intermediate Similarity	0.8182	NPC297179
Intermediate Similarity	0.8175	NPC473888
Intermediate Similarity	0.816	NPC47113
Intermediate Similarity	0.816	NPC174367
Intermediate Similarity	0.8151	NPC52634
Intermediate Similarity	0.8151	NPC194100
Intermediate Similarity	0.8145	NPC238005
Intermediate Similarity	0.8145	NPC1980
Intermediate Similarity	0.8145	NPC141196
Intermediate Similarity	0.8136	NPC207689
Intermediate Similarity	0.8136	NPC471243
Intermediate Similarity	0.813	NPC470921
Intermediate Similarity	0.8115	NPC319570
Intermediate Similarity	0.8115	NPC161065
Intermediate Similarity	0.8115	NPC469488
Intermediate Similarity	0.811	NPC470880
Intermediate Similarity	0.8099	NPC477116
Intermediate Similarity	0.8099	NPC27999
Intermediate Similarity	0.8095	NPC473253
Intermediate Similarity	0.8095	NPC287423
Intermediate Similarity	0.8095	NPC470882
Intermediate Similarity	0.8095	NPC42399
Intermediate Similarity	0.8083	NPC477580
Intermediate Similarity	0.8083	NPC243354
Intermediate Similarity	0.8083	NPC326542
Intermediate Similarity	0.808	NPC277191
Intermediate Similarity	0.808	NPC475194
Intermediate Similarity	0.808	NPC190846
Intermediate Similarity	0.8067	NPC207251
Intermediate Similarity	0.8067	NPC205534
Intermediate Similarity	0.8065	NPC216866
Intermediate Similarity	0.8051	NPC474567
Intermediate Similarity	0.8049	NPC241192
Intermediate Similarity	0.8036	NPC18509
Intermediate Similarity	0.8033	NPC204552
Intermediate Similarity	0.8033	NPC188667
Intermediate Similarity	0.8031	NPC168899
Intermediate Similarity	0.8031	NPC293623
Intermediate Similarity	0.8031	NPC311534
Intermediate Similarity	0.8031	NPC69273
Intermediate Similarity	0.8017	NPC235539
Intermediate Similarity	0.8017	NPC270958
Intermediate Similarity	0.8017	NPC207217
Intermediate Similarity	0.8017	NPC152199
Intermediate Similarity	0.8017	NPC470309
Intermediate Similarity	0.8017	NPC134869
Intermediate Similarity	0.8016	NPC93368
Intermediate Similarity	0.8016	NPC225049
Intermediate Similarity	0.8016	NPC198714
Intermediate Similarity	0.8	NPC471234
Intermediate Similarity	0.8	NPC260665
Intermediate Similarity	0.7984	NPC471855
Intermediate Similarity	0.7984	NPC42675
Intermediate Similarity	0.7983	NPC201992
Intermediate Similarity	0.7967	NPC268958
Intermediate Similarity	0.7967	NPC473203
Intermediate Similarity	0.7966	NPC470257
Intermediate Similarity	0.7937	NPC470922
Intermediate Similarity	0.7934	NPC474906
Intermediate Similarity	0.7934	NPC18547
Intermediate Similarity	0.7931	NPC13149
Intermediate Similarity	0.7931	NPC100955
Intermediate Similarity	0.7931	NPC121566
Intermediate Similarity	0.7923	NPC88668
Intermediate Similarity	0.792	NPC28532
Intermediate Similarity	0.792	NPC222688
Intermediate Similarity	0.7917	NPC11252
Intermediate Similarity	0.7917	NPC289312
Intermediate Similarity	0.7917	NPC71348
Intermediate Similarity	0.7913	NPC22388
Intermediate Similarity	0.7907	NPC241008
Intermediate Similarity	0.7903	NPC112038
Intermediate Similarity	0.7903	NPC109973
Intermediate Similarity	0.7899	NPC197428
Intermediate Similarity	0.7899	NPC470065
Intermediate Similarity	0.7899	NPC5284
Intermediate Similarity	0.7899	NPC42776
Intermediate Similarity	0.7899	NPC101450
Intermediate Similarity	0.7891	NPC473620
Intermediate Similarity	0.7886	NPC118638
Intermediate Similarity	0.7886	NPC17772
Intermediate Similarity	0.7881	NPC258323
Intermediate Similarity	0.7874	NPC104427
Intermediate Similarity	0.7869	NPC266728
Intermediate Similarity	0.7869	NPC49492
Intermediate Similarity	0.7863	NPC63023
Intermediate Similarity	0.7863	NPC95243
Intermediate Similarity	0.7863	NPC96377
Intermediate Similarity	0.7851	NPC477944
Intermediate Similarity	0.7851	NPC194273
Intermediate Similarity	0.7851	NPC51978
Intermediate Similarity	0.7851	NPC320118
Intermediate Similarity	0.7851	NPC255017
Intermediate Similarity	0.7851	NPC317210
Intermediate Similarity	0.7851	NPC202889
Intermediate Similarity	0.7846	NPC254614
Intermediate Similarity	0.7846	NPC100390
Intermediate Similarity	0.7845	NPC117185
Intermediate Similarity	0.7845	NPC140723
Intermediate Similarity	0.784	NPC46570
Intermediate Similarity	0.784	NPC477046
Intermediate Similarity	0.784	NPC102822
Intermediate Similarity	0.7833	NPC118860
Intermediate Similarity	0.7833	NPC231589
Intermediate Similarity	0.7833	NPC474229
Intermediate Similarity	0.7833	NPC214797
Intermediate Similarity	0.7829	NPC264192
Intermediate Similarity	0.7829	NPC471407
Intermediate Similarity	0.7829	NPC473593
Intermediate Similarity	0.7829	NPC231529
Intermediate Similarity	0.7823	NPC9674
Intermediate Similarity	0.7823	NPC470777
Intermediate Similarity	0.7823	NPC19028
Intermediate Similarity	0.7815	NPC474242
Intermediate Similarity	0.7812	NPC298841
Intermediate Similarity	0.7812	NPC152091
Intermediate Similarity	0.7812	NPC2757
Intermediate Similarity	0.7812	NPC469757
Intermediate Similarity	0.7812	NPC146456
Intermediate Similarity	0.7812	NPC471357
Intermediate Similarity	0.7812	NPC292290
Intermediate Similarity	0.7812	NPC117702
Intermediate Similarity	0.7805	NPC470854
Intermediate Similarity	0.7805	NPC239273
Intermediate Similarity	0.7805	NPC97908
Intermediate Similarity	0.7805	NPC122033
Intermediate Similarity	0.7805	NPC287343
Intermediate Similarity	0.7805	NPC474654
Intermediate Similarity	0.7797	NPC144854
Intermediate Similarity	0.7797	NPC58370
Intermediate Similarity	0.7797	NPC3316
Intermediate Similarity	0.7797	NPC220974
Intermediate Similarity	0.7797	NPC43285
Intermediate Similarity	0.7795	NPC30188
Intermediate Similarity	0.7795	NPC241456
Intermediate Similarity	0.7795	NPC473505
Intermediate Similarity	0.7795	NPC8369
Intermediate Similarity	0.7795	NPC177820
Intermediate Similarity	0.7795	NPC32868
Intermediate Similarity	0.7787	NPC300051
Intermediate Similarity	0.7787	NPC473798
Intermediate Similarity	0.7786	NPC475487
Intermediate Similarity	0.7778	NPC471293
Intermediate Similarity	0.7778	NPC255309
Intermediate Similarity	0.7778	NPC107493
Intermediate Similarity	0.7778	NPC137657
Intermediate Similarity	0.7778	NPC131824
Intermediate Similarity	0.7778	NPC29705
Intermediate Similarity	0.7769	NPC130427
Intermediate Similarity	0.7769	NPC234042
Intermediate Similarity	0.7769	NPC170487
Intermediate Similarity	0.7769	NPC474516
Intermediate Similarity	0.7769	NPC280782
Intermediate Similarity	0.7769	NPC173347
Intermediate Similarity	0.7769	NPC152117
Intermediate Similarity	0.776	NPC471406
Intermediate Similarity	0.776	NPC474585
Intermediate Similarity	0.776	NPC79579
Intermediate Similarity	0.776	NPC107338
Intermediate Similarity	0.776	NPC109607
Intermediate Similarity	0.776	NPC472004
Intermediate Similarity	0.7744	NPC243014
Intermediate Similarity	0.7742	NPC86020
Intermediate Similarity	0.7742	NPC475632
Intermediate Similarity	0.7734	NPC285091
Intermediate Similarity	0.7731	NPC94529
Intermediate Similarity	0.7731	NPC55973
Intermediate Similarity	0.7731	NPC189663
Intermediate Similarity	0.7731	NPC154608
Intermediate Similarity	0.7731	NPC89860
Intermediate Similarity	0.7731	NPC192813
Intermediate Similarity	0.7731	NPC277017
Intermediate Similarity	0.7731	NPC472825
Intermediate Similarity	0.7727	NPC478069
Intermediate Similarity	0.7727	NPC198361
Intermediate Similarity	0.7724	NPC243981
Intermediate Similarity	0.7724	NPC138372
Intermediate Similarity	0.7724	NPC40632
Intermediate Similarity	0.7724	NPC298278
Intermediate Similarity	0.7724	NPC328374
Intermediate Similarity	0.7724	NPC96312
Intermediate Similarity	0.7724	NPC106228
Intermediate Similarity	0.7724	NPC251236
Intermediate Similarity	0.7717	NPC120724
Intermediate Similarity	0.7717	NPC469789

Drug Structure

NPD5988 OpenBabel08211708292D 34 38 0 0 1 0 0 0 0 0999 V2000 0.9224 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -2.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -4.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -2.2975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8003 -2.7614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4073 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -4.1530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6037 -1.3703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7980 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -1.3703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9218 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -2.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9967 -1.3703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6037 -2.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1932 -0.9064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6038 -5.1091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -1.3469 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -4.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -0.7506 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 -3.4027 0.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 1 0 0 0 14 23 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 25 1 6 0 0 0 17 23 1 1 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 19 24 1 6 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 6 0 0 0 22 24 1 6 0 0 0 23 26 1 6 0 0 0 24 18 1 1 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000813
DrugBank	DB00591
ChEMBL	CHEMBL989
IUPHAR/BPS	7077
PharmaGKB	PA164754912
KEGG Drug	D01825
PubChem CID	6215
ChEBI	31623
CAS Number	67-73-2

Drug Properties

Molecular Weight	452.20
ALogP	-0.293
MLogP	3.22
XLogP	1.153
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	93.06
RO5 Violation	0