NPASS drugs

Drug Information

Drug ID:	NPD6016
Drug Name:	Flunisolide
Molecular Formula:	C24H31FO6
Canonical SMILES:	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C
Standard InCHI:	InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
Standard InCHIKey:	XSFJVAJPIHIPKU-XWCQMRHXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6016

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	181
0.1-0.2	984
0.2-0.3	3168
0.3-0.4	5639
0.4-0.5	9584
0.5-0.6	5127
0.6-0.7	4275
0.7-0.8	1854
0.8-0.85	72
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	0.9911	NPC313528
High Similarity	0.8929	NPC235077
High Similarity	0.8696	NPC178981
High Similarity	0.8673	NPC2766
High Similarity	0.8534	NPC471627
High Similarity	0.8534	NPC471173
Intermediate Similarity	0.8496	NPC44063
Intermediate Similarity	0.8443	NPC473255
Intermediate Similarity	0.839	NPC302471
Intermediate Similarity	0.8319	NPC218970
Intermediate Similarity	0.8306	NPC305496
Intermediate Similarity	0.8306	NPC473265
Intermediate Similarity	0.8305	NPC471398
Intermediate Similarity	0.8288	NPC144956
Intermediate Similarity	0.8276	NPC163314
Intermediate Similarity	0.825	NPC297179
Intermediate Similarity	0.824	NPC473888
Intermediate Similarity	0.8226	NPC174367
Intermediate Similarity	0.8226	NPC47113
Intermediate Similarity	0.822	NPC52634
Intermediate Similarity	0.822	NPC194100
Intermediate Similarity	0.8211	NPC238005
Intermediate Similarity	0.8211	NPC1980
Intermediate Similarity	0.8211	NPC141196
Intermediate Similarity	0.8205	NPC471243
Intermediate Similarity	0.8205	NPC207689
Intermediate Similarity	0.8197	NPC470921
Intermediate Similarity	0.8182	NPC319570
Intermediate Similarity	0.8182	NPC161065
Intermediate Similarity	0.8182	NPC469488
Intermediate Similarity	0.8175	NPC470880
Intermediate Similarity	0.8167	NPC27999
Intermediate Similarity	0.8167	NPC477116
Intermediate Similarity	0.816	NPC42399
Intermediate Similarity	0.816	NPC287423
Intermediate Similarity	0.816	NPC470882
Intermediate Similarity	0.816	NPC473253
Intermediate Similarity	0.8151	NPC477580
Intermediate Similarity	0.8151	NPC326542
Intermediate Similarity	0.8151	NPC243354
Intermediate Similarity	0.8145	NPC475194
Intermediate Similarity	0.8145	NPC190846
Intermediate Similarity	0.8145	NPC277191
Intermediate Similarity	0.8136	NPC205534
Intermediate Similarity	0.8136	NPC207251
Intermediate Similarity	0.813	NPC216866
Intermediate Similarity	0.812	NPC474567
Intermediate Similarity	0.8115	NPC241192
Intermediate Similarity	0.8108	NPC18509
Intermediate Similarity	0.8099	NPC188667
Intermediate Similarity	0.8099	NPC204552
Intermediate Similarity	0.8095	NPC69273
Intermediate Similarity	0.8095	NPC168899
Intermediate Similarity	0.8095	NPC293623
Intermediate Similarity	0.8095	NPC311534
Intermediate Similarity	0.8087	NPC470309
Intermediate Similarity	0.8083	NPC152199
Intermediate Similarity	0.8083	NPC235539
Intermediate Similarity	0.8083	NPC134869
Intermediate Similarity	0.8083	NPC270958
Intermediate Similarity	0.8083	NPC207217
Intermediate Similarity	0.808	NPC225049
Intermediate Similarity	0.808	NPC93368
Intermediate Similarity	0.808	NPC198714
Intermediate Similarity	0.8067	NPC260665
Intermediate Similarity	0.8062	NPC471234
Intermediate Similarity	0.8051	NPC201992
Intermediate Similarity	0.8049	NPC42675
Intermediate Similarity	0.8047	NPC471855
Intermediate Similarity	0.8034	NPC470257
Intermediate Similarity	0.8033	NPC473203
Intermediate Similarity	0.8033	NPC268958
Intermediate Similarity	0.8	NPC18547
Intermediate Similarity	0.8	NPC470922
Intermediate Similarity	0.8	NPC13149
Intermediate Similarity	0.8	NPC474906
Intermediate Similarity	0.8	NPC121566
Intermediate Similarity	0.8	NPC100955
Intermediate Similarity	0.7984	NPC222688
Intermediate Similarity	0.7984	NPC88668
Intermediate Similarity	0.7984	NPC28532
Intermediate Similarity	0.7983	NPC71348
Intermediate Similarity	0.7983	NPC289312
Intermediate Similarity	0.7983	NPC11252
Intermediate Similarity	0.7982	NPC22388
Intermediate Similarity	0.7969	NPC241008
Intermediate Similarity	0.7967	NPC112038
Intermediate Similarity	0.7967	NPC109973
Intermediate Similarity	0.7966	NPC101450
Intermediate Similarity	0.7966	NPC197428
Intermediate Similarity	0.7966	NPC42776
Intermediate Similarity	0.7966	NPC470065
Intermediate Similarity	0.7966	NPC5284
Intermediate Similarity	0.7953	NPC473620
Intermediate Similarity	0.7951	NPC118638
Intermediate Similarity	0.7951	NPC17772
Intermediate Similarity	0.7949	NPC258323
Intermediate Similarity	0.7937	NPC104427
Intermediate Similarity	0.7934	NPC49492
Intermediate Similarity	0.7934	NPC266728
Intermediate Similarity	0.7931	NPC95243
Intermediate Similarity	0.7931	NPC96377
Intermediate Similarity	0.7931	NPC63023
Intermediate Similarity	0.7917	NPC317210
Intermediate Similarity	0.7917	NPC255017
Intermediate Similarity	0.7917	NPC194273
Intermediate Similarity	0.7917	NPC320118
Intermediate Similarity	0.7917	NPC51978
Intermediate Similarity	0.7917	NPC202889
Intermediate Similarity	0.7917	NPC477944
Intermediate Similarity	0.7913	NPC117185
Intermediate Similarity	0.7913	NPC140723
Intermediate Similarity	0.7907	NPC254614
Intermediate Similarity	0.7907	NPC100390
Intermediate Similarity	0.7903	NPC102822
Intermediate Similarity	0.7903	NPC46570
Intermediate Similarity	0.7903	NPC477046
Intermediate Similarity	0.7899	NPC118860
Intermediate Similarity	0.7899	NPC474229
Intermediate Similarity	0.7899	NPC214797
Intermediate Similarity	0.7899	NPC231589
Intermediate Similarity	0.7891	NPC473593
Intermediate Similarity	0.7891	NPC231529
Intermediate Similarity	0.7891	NPC471407
Intermediate Similarity	0.7891	NPC264192
Intermediate Similarity	0.7886	NPC470777
Intermediate Similarity	0.7886	NPC9674
Intermediate Similarity	0.7886	NPC19028
Intermediate Similarity	0.7881	NPC474242
Intermediate Similarity	0.7874	NPC298841
Intermediate Similarity	0.7874	NPC2757
Intermediate Similarity	0.7874	NPC152091
Intermediate Similarity	0.7874	NPC469757
Intermediate Similarity	0.7874	NPC146456
Intermediate Similarity	0.7874	NPC471357
Intermediate Similarity	0.7874	NPC117702
Intermediate Similarity	0.7874	NPC292290
Intermediate Similarity	0.7869	NPC470854
Intermediate Similarity	0.7869	NPC239273
Intermediate Similarity	0.7869	NPC97908
Intermediate Similarity	0.7869	NPC287343
Intermediate Similarity	0.7869	NPC122033
Intermediate Similarity	0.7869	NPC474654
Intermediate Similarity	0.7863	NPC3316
Intermediate Similarity	0.7863	NPC220974
Intermediate Similarity	0.7863	NPC144854
Intermediate Similarity	0.7863	NPC58370
Intermediate Similarity	0.7863	NPC43285
Intermediate Similarity	0.7857	NPC473505
Intermediate Similarity	0.7857	NPC177820
Intermediate Similarity	0.7857	NPC32868
Intermediate Similarity	0.7857	NPC30188
Intermediate Similarity	0.7857	NPC8369
Intermediate Similarity	0.7857	NPC241456
Intermediate Similarity	0.7851	NPC300051
Intermediate Similarity	0.7851	NPC473798
Intermediate Similarity	0.7846	NPC475487
Intermediate Similarity	0.7845	NPC471293
Intermediate Similarity	0.7845	NPC255309
Intermediate Similarity	0.7845	NPC137657
Intermediate Similarity	0.7845	NPC29705
Intermediate Similarity	0.784	NPC107493
Intermediate Similarity	0.784	NPC131824
Intermediate Similarity	0.7833	NPC234042
Intermediate Similarity	0.7833	NPC474516
Intermediate Similarity	0.7833	NPC152117
Intermediate Similarity	0.7833	NPC280782
Intermediate Similarity	0.7833	NPC170487
Intermediate Similarity	0.7833	NPC130427
Intermediate Similarity	0.7829	NPC173347
Intermediate Similarity	0.7823	NPC472004
Intermediate Similarity	0.7823	NPC79579
Intermediate Similarity	0.7823	NPC471406
Intermediate Similarity	0.7823	NPC474585
Intermediate Similarity	0.7823	NPC109607
Intermediate Similarity	0.7823	NPC107338
Intermediate Similarity	0.7805	NPC475632
Intermediate Similarity	0.7805	NPC86020
Intermediate Similarity	0.7803	NPC243014
Intermediate Similarity	0.7797	NPC192813
Intermediate Similarity	0.7797	NPC277017
Intermediate Similarity	0.7797	NPC472825
Intermediate Similarity	0.7797	NPC89860
Intermediate Similarity	0.7797	NPC55973
Intermediate Similarity	0.7797	NPC94529
Intermediate Similarity	0.7797	NPC154608
Intermediate Similarity	0.7797	NPC189663
Intermediate Similarity	0.7795	NPC285091
Intermediate Similarity	0.7787	NPC243981
Intermediate Similarity	0.7787	NPC106228
Intermediate Similarity	0.7787	NPC138372
Intermediate Similarity	0.7787	NPC40632
Intermediate Similarity	0.7787	NPC328374
Intermediate Similarity	0.7787	NPC251236
Intermediate Similarity	0.7787	NPC298278
Intermediate Similarity	0.7787	NPC96312
Intermediate Similarity	0.7786	NPC198361
Intermediate Similarity	0.7786	NPC478069
Intermediate Similarity	0.7778	NPC228701
Intermediate Similarity	0.7778	NPC130511

Drug Structure

NPD6016 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 2.5491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4983 2.0623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0281 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 1.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1848 2.0623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9260 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 2.5491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4983 1.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5723 0.7877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 4.9833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 4.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 0.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.2746 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 -2.8616 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 8 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 6 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 1 0 0 0 17 20 1 0 0 0 0 17 28 1 6 0 0 0 18 29 2 0 0 0 0 19 24 1 1 0 0 0 19 30 1 0 0 0 0 20 22 1 6 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 3 1 6 0 0 0 23 24 1 1 0 0 0 24 18 1 6 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001046
DrugBank	DB00180
ChEMBL	CHEMBL1512
IUPHAR/BPS	7076
PharmaGKB	PA449661
KEGG Drug
PubChem CID
ChEBI	5106
CAS Number

Drug Properties

Molecular Weight	434.21
ALogP	-0.5221
MLogP	3.33
XLogP	1.122
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	93.06
RO5 Violation	0