NPASS drugs

Drug Information

Drug ID:	NPD6059
Drug Name:	Fludroxycortide
Molecular Formula:	C24H33FO6
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)CC[C@]21C)F)(C)C
Standard InCHI:	InChI=1S/C24H33FO6/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/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
Standard InCHIKey:	POPFMWWJOGLOIF-XWCQMRHXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6059

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	182
0.1-0.2	1026
0.2-0.3	3261
0.3-0.4	5827
0.4-0.5	9464
0.5-0.6	4636
0.6-0.7	4087
0.7-0.8	2290
0.8-0.85	113
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	0.9646	NPC313528
High Similarity	0.8938	NPC178981
High Similarity	0.8673	NPC235077
High Similarity	0.8509	NPC163314
Intermediate Similarity	0.8475	NPC297179
Intermediate Similarity	0.8448	NPC471627
Intermediate Similarity	0.8448	NPC471173
Intermediate Similarity	0.8448	NPC52634
Intermediate Similarity	0.8443	NPC174367
Intermediate Similarity	0.8443	NPC47113
Intermediate Similarity	0.8421	NPC2766
Intermediate Similarity	0.8403	NPC319570
Intermediate Similarity	0.8376	NPC326542
Intermediate Similarity	0.8376	NPC477580
Intermediate Similarity	0.8362	NPC207251
Intermediate Similarity	0.8361	NPC475194
Intermediate Similarity	0.8361	NPC473255
Intermediate Similarity	0.8306	NPC69273
Intermediate Similarity	0.8306	NPC168899
Intermediate Similarity	0.8306	NPC311534
Intermediate Similarity	0.8306	NPC293623
Intermediate Similarity	0.8305	NPC134869
Intermediate Similarity	0.8305	NPC152199
Intermediate Similarity	0.8305	NPC302471
Intermediate Similarity	0.8305	NPC235539
Intermediate Similarity	0.8291	NPC194100
Intermediate Similarity	0.8291	NPC260665
Intermediate Similarity	0.8279	NPC238005
Intermediate Similarity	0.8279	NPC1980
Intermediate Similarity	0.8279	NPC141196
Intermediate Similarity	0.8264	NPC470921
Intermediate Similarity	0.8246	NPC44063
Intermediate Similarity	0.823	NPC121566
Intermediate Similarity	0.823	NPC100955
Intermediate Similarity	0.8226	NPC305496
Intermediate Similarity	0.8226	NPC473265
Intermediate Similarity	0.8226	NPC42399
Intermediate Similarity	0.822	NPC471398
Intermediate Similarity	0.822	NPC474906
Intermediate Similarity	0.822	NPC18547
Intermediate Similarity	0.8214	NPC22388
Intermediate Similarity	0.8211	NPC277191
Intermediate Similarity	0.8211	NPC190846
Intermediate Similarity	0.8197	NPC222688
Intermediate Similarity	0.8197	NPC216866
Intermediate Similarity	0.8197	NPC28532
Intermediate Similarity	0.819	NPC101450
Intermediate Similarity	0.819	NPC470065
Intermediate Similarity	0.8189	NPC88668
Intermediate Similarity	0.8182	NPC109973
Intermediate Similarity	0.8182	NPC18509
Intermediate Similarity	0.8175	NPC241008
Intermediate Similarity	0.8174	NPC258323
Intermediate Similarity	0.8167	NPC204552
Intermediate Similarity	0.8167	NPC188667
Intermediate Similarity	0.816	NPC473888
Intermediate Similarity	0.8158	NPC63023
Intermediate Similarity	0.8158	NPC95243
Intermediate Similarity	0.8151	NPC49492
Intermediate Similarity	0.8151	NPC266728
Intermediate Similarity	0.8151	NPC207217
Intermediate Similarity	0.8145	NPC104427
Intermediate Similarity	0.8145	NPC198714
Intermediate Similarity	0.8142	NPC117185
Intermediate Similarity	0.8142	NPC140723
Intermediate Similarity	0.8136	NPC477944
Intermediate Similarity	0.8136	NPC317210
Intermediate Similarity	0.812	NPC207689
Intermediate Similarity	0.812	NPC471243
Intermediate Similarity	0.812	NPC201992
Intermediate Similarity	0.8115	NPC42675
Intermediate Similarity	0.8103	NPC470257
Intermediate Similarity	0.8099	NPC161065
Intermediate Similarity	0.8095	NPC470880
Intermediate Similarity	0.8087	NPC220974
Intermediate Similarity	0.8083	NPC218970
Intermediate Similarity	0.808	NPC287423
Intermediate Similarity	0.808	NPC2757
Intermediate Similarity	0.808	NPC470882
Intermediate Similarity	0.808	NPC469757
Intermediate Similarity	0.808	NPC473253
Intermediate Similarity	0.808	NPC117702
Intermediate Similarity	0.808	NPC471357
Intermediate Similarity	0.808	NPC292290
Intermediate Similarity	0.808	NPC146456
Intermediate Similarity	0.807	NPC471293
Intermediate Similarity	0.8067	NPC243354
Intermediate Similarity	0.8067	NPC473798
Intermediate Similarity	0.8065	NPC30188
Intermediate Similarity	0.8065	NPC470922
Intermediate Similarity	0.8065	NPC473505
Intermediate Similarity	0.8065	NPC177820
Intermediate Similarity	0.8051	NPC130427
Intermediate Similarity	0.8051	NPC280782
Intermediate Similarity	0.8051	NPC11252
Intermediate Similarity	0.8051	NPC289312
Intermediate Similarity	0.8049	NPC131824
Intermediate Similarity	0.8047	NPC475487
Intermediate Similarity	0.8036	NPC144956
Intermediate Similarity	0.8034	NPC474567
Intermediate Similarity	0.8033	NPC471406
Intermediate Similarity	0.8033	NPC112038
Intermediate Similarity	0.8033	NPC241192
Intermediate Similarity	0.8031	NPC173347
Intermediate Similarity	0.8017	NPC86020
Intermediate Similarity	0.8017	NPC475632
Intermediate Similarity	0.8017	NPC17772
Intermediate Similarity	0.8017	NPC94529
Intermediate Similarity	0.8	NPC96312
Intermediate Similarity	0.8	NPC251236
Intermediate Similarity	0.8	NPC328374
Intermediate Similarity	0.8	NPC40632
Intermediate Similarity	0.8	NPC93368
Intermediate Similarity	0.8	NPC285091
Intermediate Similarity	0.8	NPC270958
Intermediate Similarity	0.8	NPC470309
Intermediate Similarity	0.8	NPC196528
Intermediate Similarity	0.7984	NPC228701
Intermediate Similarity	0.7984	NPC478069
Intermediate Similarity	0.7984	NPC27363
Intermediate Similarity	0.7984	NPC471234
Intermediate Similarity	0.7983	NPC962
Intermediate Similarity	0.7983	NPC51978
Intermediate Similarity	0.7983	NPC202889
Intermediate Similarity	0.7983	NPC250109
Intermediate Similarity	0.7982	NPC191892
Intermediate Similarity	0.7982	NPC475701
Intermediate Similarity	0.7969	NPC471855
Intermediate Similarity	0.7967	NPC476544
Intermediate Similarity	0.7967	NPC476543
Intermediate Similarity	0.7967	NPC102822
Intermediate Similarity	0.7967	NPC476545
Intermediate Similarity	0.7967	NPC477046
Intermediate Similarity	0.7966	NPC43775
Intermediate Similarity	0.7953	NPC251866
Intermediate Similarity	0.7953	NPC471358
Intermediate Similarity	0.7953	NPC469755
Intermediate Similarity	0.7953	NPC284406
Intermediate Similarity	0.7953	NPC219085
Intermediate Similarity	0.7953	NPC471361
Intermediate Similarity	0.7953	NPC469754
Intermediate Similarity	0.7953	NPC17896
Intermediate Similarity	0.7953	NPC180079
Intermediate Similarity	0.7953	NPC89514
Intermediate Similarity	0.7953	NPC10823
Intermediate Similarity	0.7953	NPC6108
Intermediate Similarity	0.7953	NPC469753
Intermediate Similarity	0.7953	NPC197707
Intermediate Similarity	0.7953	NPC469752
Intermediate Similarity	0.7953	NPC9499
Intermediate Similarity	0.7953	NPC86159
Intermediate Similarity	0.7953	NPC471360
Intermediate Similarity	0.7953	NPC471352
Intermediate Similarity	0.7953	NPC70542
Intermediate Similarity	0.7953	NPC469751
Intermediate Similarity	0.7953	NPC471359
Intermediate Similarity	0.7951	NPC19028
Intermediate Similarity	0.7951	NPC473203
Intermediate Similarity	0.7951	NPC9674
Intermediate Similarity	0.7951	NPC469488
Intermediate Similarity	0.7951	NPC161738
Intermediate Similarity	0.7949	NPC246205
Intermediate Similarity	0.7937	NPC298841
Intermediate Similarity	0.7934	NPC287343
Intermediate Similarity	0.7934	NPC477116
Intermediate Similarity	0.7934	NPC474654
Intermediate Similarity	0.7934	NPC27999
Intermediate Similarity	0.7934	NPC97908
Intermediate Similarity	0.7934	NPC470854
Intermediate Similarity	0.7934	NPC122033
Intermediate Similarity	0.7931	NPC83744
Intermediate Similarity	0.7931	NPC43285
Intermediate Similarity	0.7931	NPC3316
Intermediate Similarity	0.7931	NPC58370
Intermediate Similarity	0.7931	NPC144854
Intermediate Similarity	0.7931	NPC59530
Intermediate Similarity	0.7928	NPC49371
Intermediate Similarity	0.7928	NPC476728
Intermediate Similarity	0.7923	NPC171619
Intermediate Similarity	0.7917	NPC474557
Intermediate Similarity	0.7913	NPC472228
Intermediate Similarity	0.7913	NPC474464
Intermediate Similarity	0.7913	NPC13149
Intermediate Similarity	0.7913	NPC29705
Intermediate Similarity	0.7913	NPC472227
Intermediate Similarity	0.7913	NPC137657
Intermediate Similarity	0.7909	NPC111015
Intermediate Similarity	0.7903	NPC471965
Intermediate Similarity	0.7903	NPC269642
Intermediate Similarity	0.7899	NPC205534
Intermediate Similarity	0.7899	NPC71348
Intermediate Similarity	0.7899	NPC474516
Intermediate Similarity	0.7886	NPC475187
Intermediate Similarity	0.7886	NPC109607
Intermediate Similarity	0.7886	NPC107338
Intermediate Similarity	0.7886	NPC472004
Intermediate Similarity	0.7881	NPC154856
Intermediate Similarity	0.7881	NPC76084
Intermediate Similarity	0.7881	NPC5284
Intermediate Similarity	0.7881	NPC197428

Drug Structure

NPD6059 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 1 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	DAP000418
DrugBank	DB00846
ChEMBL	CHEMBL1201012
IUPHAR/BPS	7606
PharmaGKB	PA164750513
KEGG Drug	D00328
PubChem CID	15209
ChEBI	5127
CAS Number	1524-88-5

Drug Properties

Molecular Weight	436.23
ALogP	-0.786
MLogP	3.33
XLogP	0.654
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	93.06
RO5 Violation	0