NPASS drugs

Drug Information

Drug ID:	NPD6054
Drug Name:	Desonide
Molecular Formula:	C24H32O6
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]1CCC1=CC(=O)C=C[C@]21C)(C)C
Standard InCHI:	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
Standard InCHIKey:	WBGKWQHBNHJJPZ-LECWWXJVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6054

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	180
0.1-0.2	952
0.2-0.3	3047
0.3-0.4	5487
0.4-0.5	9422
0.5-0.6	4871
0.6-0.7	4288
0.7-0.8	2476
0.8-0.85	155
0.85-0.9	11
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	0.8772	NPC471627
High Similarity	0.8772	NPC471173
High Similarity	0.8673	NPC235077
High Similarity	0.8667	NPC473255
High Similarity	0.8621	NPC302471
High Similarity	0.8571	NPC44063
High Similarity	0.8534	NPC471398
High Similarity	0.8525	NPC473265
High Similarity	0.8525	NPC305496
High Similarity	0.8509	NPC163314
Intermediate Similarity	0.8475	NPC297179
Intermediate Similarity	0.8455	NPC473888
Intermediate Similarity	0.8448	NPC52634
Intermediate Similarity	0.8443	NPC174367
Intermediate Similarity	0.8443	NPC47113
Intermediate Similarity	0.843	NPC141196
Intermediate Similarity	0.843	NPC1980
Intermediate Similarity	0.843	NPC238005
Intermediate Similarity	0.8421	NPC2766
Intermediate Similarity	0.8403	NPC161065
Intermediate Similarity	0.8403	NPC319570
Intermediate Similarity	0.839	NPC218970
Intermediate Similarity	0.8387	NPC470880
Intermediate Similarity	0.8376	NPC477580
Intermediate Similarity	0.8376	NPC326542
Intermediate Similarity	0.8374	NPC473253
Intermediate Similarity	0.8374	NPC42399
Intermediate Similarity	0.8374	NPC470882
Intermediate Similarity	0.8374	NPC287423
Intermediate Similarity	0.8364	NPC144956
Intermediate Similarity	0.8362	NPC207251
Intermediate Similarity	0.8361	NPC277191
Intermediate Similarity	0.8361	NPC190846
Intermediate Similarity	0.8361	NPC475194
Intermediate Similarity	0.8348	NPC474567
Intermediate Similarity	0.8347	NPC216866
Intermediate Similarity	0.8333	NPC241192
Intermediate Similarity	0.8319	NPC470309
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	NPC270958
Intermediate Similarity	0.8305	NPC152199
Intermediate Similarity	0.8305	NPC235539
Intermediate Similarity	0.8293	NPC198714
Intermediate Similarity	0.8293	NPC93368
Intermediate Similarity	0.8291	NPC260665
Intermediate Similarity	0.8291	NPC194100
Intermediate Similarity	0.8276	NPC471243
Intermediate Similarity	0.8276	NPC207689
Intermediate Similarity	0.8268	NPC471234
Intermediate Similarity	0.8264	NPC42675
Intermediate Similarity	0.8264	NPC470921
Intermediate Similarity	0.8261	NPC470257
Intermediate Similarity	0.8254	NPC471855
Intermediate Similarity	0.825	NPC473203
Intermediate Similarity	0.825	NPC469488
Intermediate Similarity	0.8235	NPC27999
Intermediate Similarity	0.8235	NPC477116
Intermediate Similarity	0.823	NPC121566
Intermediate Similarity	0.823	NPC100955
Intermediate Similarity	0.822	NPC474906
Intermediate Similarity	0.822	NPC243354
Intermediate Similarity	0.822	NPC18547
Intermediate Similarity	0.8214	NPC22388
Intermediate Similarity	0.8211	NPC470922
Intermediate Similarity	0.8205	NPC205534
Intermediate Similarity	0.8205	NPC71348
Intermediate Similarity	0.8197	NPC28532
Intermediate Similarity	0.8197	NPC222688
Intermediate Similarity	0.819	NPC197428
Intermediate Similarity	0.819	NPC101450
Intermediate Similarity	0.819	NPC5284
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	NPC118638
Intermediate Similarity	0.8167	NPC188667
Intermediate Similarity	0.816	NPC473620
Intermediate Similarity	0.8158	NPC96377
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	NPC225049
Intermediate Similarity	0.8142	NPC117185
Intermediate Similarity	0.8142	NPC140723
Intermediate Similarity	0.8136	NPC477944
Intermediate Similarity	0.8136	NPC317210
Intermediate Similarity	0.8136	NPC202889
Intermediate Similarity	0.8136	NPC255017
Intermediate Similarity	0.812	NPC118860
Intermediate Similarity	0.812	NPC214797
Intermediate Similarity	0.812	NPC231589
Intermediate Similarity	0.812	NPC201992
Intermediate Similarity	0.8115	NPC46570
Intermediate Similarity	0.811	NPC100390
Intermediate Similarity	0.811	NPC254614
Intermediate Similarity	0.8103	NPC474242
Intermediate Similarity	0.8099	NPC268958
Intermediate Similarity	0.8095	NPC473593
Intermediate Similarity	0.8095	NPC471407
Intermediate Similarity	0.8095	NPC231529
Intermediate Similarity	0.8087	NPC43285
Intermediate Similarity	0.8087	NPC58370
Intermediate Similarity	0.8087	NPC220974
Intermediate Similarity	0.8083	NPC239273
Intermediate Similarity	0.808	NPC469757
Intermediate Similarity	0.808	NPC117702
Intermediate Similarity	0.808	NPC298841
Intermediate Similarity	0.808	NPC2757
Intermediate Similarity	0.808	NPC471357
Intermediate Similarity	0.808	NPC152091
Intermediate Similarity	0.808	NPC292290
Intermediate Similarity	0.808	NPC146456
Intermediate Similarity	0.807	NPC137657
Intermediate Similarity	0.807	NPC471293
Intermediate Similarity	0.807	NPC29705
Intermediate Similarity	0.807	NPC255309
Intermediate Similarity	0.807	NPC13149
Intermediate Similarity	0.8067	NPC473798
Intermediate Similarity	0.8065	NPC30188
Intermediate Similarity	0.8065	NPC473505
Intermediate Similarity	0.8065	NPC177820
Intermediate Similarity	0.8065	NPC32868
Intermediate Similarity	0.8065	NPC241456
Intermediate Similarity	0.8065	NPC8369
Intermediate Similarity	0.8051	NPC130427
Intermediate Similarity	0.8051	NPC280782
Intermediate Similarity	0.8051	NPC234042
Intermediate Similarity	0.8051	NPC170487
Intermediate Similarity	0.8051	NPC11252
Intermediate Similarity	0.8051	NPC152117
Intermediate Similarity	0.8051	NPC289312
Intermediate Similarity	0.8049	NPC107493
Intermediate Similarity	0.8049	NPC131824
Intermediate Similarity	0.8047	NPC475487
Intermediate Similarity	0.8034	NPC42776
Intermediate Similarity	0.8033	NPC107338
Intermediate Similarity	0.8033	NPC79579
Intermediate Similarity	0.8033	NPC112038
Intermediate Similarity	0.8033	NPC109607
Intermediate Similarity	0.8033	NPC474585
Intermediate Similarity	0.8033	NPC471406
Intermediate Similarity	0.8031	NPC173347
Intermediate Similarity	0.8017	NPC475632
Intermediate Similarity	0.8017	NPC17772
Intermediate Similarity	0.8017	NPC94529
Intermediate Similarity	0.8017	NPC86020
Intermediate Similarity	0.8	NPC96312
Intermediate Similarity	0.8	NPC251236
Intermediate Similarity	0.8	NPC328374
Intermediate Similarity	0.8	NPC40632
Intermediate Similarity	0.8	NPC285091
Intermediate Similarity	0.8	NPC243981
Intermediate Similarity	0.8	NPC298278
Intermediate Similarity	0.8	NPC196528
Intermediate Similarity	0.7984	NPC228701
Intermediate Similarity	0.7984	NPC120724
Intermediate Similarity	0.7984	NPC198361
Intermediate Similarity	0.7984	NPC478069
Intermediate Similarity	0.7984	NPC204812
Intermediate Similarity	0.7984	NPC473979
Intermediate Similarity	0.7984	NPC27363
Intermediate Similarity	0.7984	NPC469789
Intermediate Similarity	0.7983	NPC198539
Intermediate Similarity	0.7983	NPC962
Intermediate Similarity	0.7983	NPC51978
Intermediate Similarity	0.7983	NPC472926
Intermediate Similarity	0.7983	NPC250109
Intermediate Similarity	0.7983	NPC194273
Intermediate Similarity	0.7983	NPC320118
Intermediate Similarity	0.7982	NPC191892
Intermediate Similarity	0.7982	NPC475701
Intermediate Similarity	0.7969	NPC102316
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	NPC474229
Intermediate Similarity	0.7966	NPC43775
Intermediate Similarity	0.7953	NPC251866
Intermediate Similarity	0.7953	NPC471358
Intermediate Similarity	0.7953	NPC180079
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

Drug Structure

NPD6054 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.8930 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -2.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -2.5473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4973 -2.0608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1825 -1.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7157 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1825 -2.0608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9254 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -2.5473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4973 -1.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5719 -0.7872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2552 1.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -4.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -0.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -1.2736 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 2.8595 2.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.3716 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 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 14 26 2 0 0 0 0 15 6 1 1 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 6 0 0 0 17 20 1 0 0 0 0 17 27 1 6 0 0 0 18 28 2 0 0 0 0 19 24 1 1 0 0 0 19 29 1 0 0 0 0 20 22 1 6 0 0 0 21 29 1 0 0 0 0 21 30 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 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001188
DrugBank	DB01260
ChEMBL	CHEMBL1201109
IUPHAR/BPS	7066
PharmaGKB	PA164776996
KEGG Drug	D03696
PubChem CID	5311066
ChEBI	204734
CAS Number	638-94-8

Drug Properties

Molecular Weight	416.22
ALogP	-0.889
MLogP	3.44
XLogP	1.404
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	93.06
RO5 Violation	0