NPASS drugs

Drug Information

Drug ID:	NPD6014
Drug Name:	Dexamethasone Acetate
Molecular Formula:	C24H31FO6
Canonical SMILES:	OCC(=O)[C@@]1(OC(=O)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)23(17,25)19(29)11-22(18,4)24(13,20(30)12-26)31-14(2)27/h7-8,10,13,17-19,26,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
Standard InCHIKey:	FPVRUILUEYSIMD-RPRRAYFGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6014

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	159
0.1-0.2	822
0.2-0.3	3032
0.3-0.4	6148
0.4-0.5	9338
0.5-0.6	4486
0.6-0.7	4390
0.7-0.8	2340
0.8-0.85	144
0.85-0.9	27
0.9-0.95	2
0.95-1	2

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	NPC2766
High Similarity	0.98	NPC44063
High Similarity	0.92	NPC144956
High Similarity	0.9	NPC18509
High Similarity	0.8846	NPC235889
High Similarity	0.8796	NPC71348
High Similarity	0.8785	NPC235077
High Similarity	0.8762	NPC181265
High Similarity	0.8727	NPC270958
High Similarity	0.8704	NPC43775
High Similarity	0.8667	NPC137657
High Similarity	0.8654	NPC22388
High Similarity	0.8649	NPC471854
High Similarity	0.8624	NPC475524
High Similarity	0.8624	NPC100267
High Similarity	0.8611	NPC197428
High Similarity	0.8596	NPC313528
High Similarity	0.8571	NPC311554
High Similarity	0.8571	NPC118638
High Similarity	0.8571	NPC257457
High Similarity	0.8545	NPC202889
High Similarity	0.8545	NPC194100
High Similarity	0.8544	NPC114274
High Similarity	0.8532	NPC231589
High Similarity	0.8532	NPC118860
High Similarity	0.8532	NPC214797
High Similarity	0.8519	NPC241927
High Similarity	0.8519	NPC258543
High Similarity	0.8505	NPC475294
High Similarity	0.85	NPC168027
High Similarity	0.85	NPC185936
Intermediate Similarity	0.8491	NPC29705
Intermediate Similarity	0.8476	NPC271266
Intermediate Similarity	0.8476	NPC308351
Intermediate Similarity	0.8455	NPC170487
Intermediate Similarity	0.8426	NPC94529
Intermediate Similarity	0.8416	NPC109414
Intermediate Similarity	0.8411	NPC196528
Intermediate Similarity	0.8396	NPC311612
Intermediate Similarity	0.8393	NPC148458
Intermediate Similarity	0.8381	NPC476240
Intermediate Similarity	0.8381	NPC224720
Intermediate Similarity	0.8381	NPC476223
Intermediate Similarity	0.8381	NPC81530
Intermediate Similarity	0.8365	NPC477854
Intermediate Similarity	0.835	NPC305483
Intermediate Similarity	0.835	NPC328162
Intermediate Similarity	0.835	NPC477853
Intermediate Similarity	0.835	NPC96859
Intermediate Similarity	0.8349	NPC214644
Intermediate Similarity	0.8349	NPC41405
Intermediate Similarity	0.8349	NPC304495
Intermediate Similarity	0.8333	NPC185
Intermediate Similarity	0.8333	NPC220974
Intermediate Similarity	0.8319	NPC239273
Intermediate Similarity	0.8302	NPC87351
Intermediate Similarity	0.8302	NPC136289
Intermediate Similarity	0.8302	NPC473928
Intermediate Similarity	0.8302	NPC308726
Intermediate Similarity	0.8302	NPC119601
Intermediate Similarity	0.83	NPC326627
Intermediate Similarity	0.83	NPC310010
Intermediate Similarity	0.8288	NPC221144
Intermediate Similarity	0.8288	NPC147180
Intermediate Similarity	0.8288	NPC264634
Intermediate Similarity	0.8288	NPC280782
Intermediate Similarity	0.8286	NPC472972
Intermediate Similarity	0.8286	NPC476274
Intermediate Similarity	0.8269	NPC108078
Intermediate Similarity	0.8257	NPC472825
Intermediate Similarity	0.8252	NPC469599
Intermediate Similarity	0.8252	NPC317586
Intermediate Similarity	0.8252	NPC477437
Intermediate Similarity	0.8252	NPC477438
Intermediate Similarity	0.8252	NPC470016
Intermediate Similarity	0.8241	NPC231530
Intermediate Similarity	0.8241	NPC470267
Intermediate Similarity	0.8241	NPC265127
Intermediate Similarity	0.8241	NPC278628
Intermediate Similarity	0.8235	NPC470376
Intermediate Similarity	0.8235	NPC477435
Intermediate Similarity	0.8235	NPC470375
Intermediate Similarity	0.8235	NPC477436
Intermediate Similarity	0.8224	NPC140723
Intermediate Similarity	0.8214	NPC250109
Intermediate Similarity	0.8214	NPC52634
Intermediate Similarity	0.8214	NPC962
Intermediate Similarity	0.8208	NPC477051
Intermediate Similarity	0.8208	NPC477052
Intermediate Similarity	0.8208	NPC477053
Intermediate Similarity	0.8208	NPC163372
Intermediate Similarity	0.8208	NPC302537
Intermediate Similarity	0.82	NPC328539
Intermediate Similarity	0.8198	NPC207689
Intermediate Similarity	0.819	NPC222011
Intermediate Similarity	0.8174	NPC61520
Intermediate Similarity	0.8173	NPC49371
Intermediate Similarity	0.8173	NPC192428
Intermediate Similarity	0.8155	NPC166906
Intermediate Similarity	0.8155	NPC111015
Intermediate Similarity	0.8155	NPC477439
Intermediate Similarity	0.8137	NPC154101
Intermediate Similarity	0.8136	NPC473255
Intermediate Similarity	0.8131	NPC477054
Intermediate Similarity	0.8125	NPC152117
Intermediate Similarity	0.8125	NPC234042
Intermediate Similarity	0.812	NPC222688
Intermediate Similarity	0.8119	NPC475921
Intermediate Similarity	0.8119	NPC305039
Intermediate Similarity	0.8119	NPC474704
Intermediate Similarity	0.8113	NPC474720
Intermediate Similarity	0.8113	NPC83709
Intermediate Similarity	0.8113	NPC15390
Intermediate Similarity	0.8108	NPC5284
Intermediate Similarity	0.8103	NPC109973
Intermediate Similarity	0.8095	NPC57416
Intermediate Similarity	0.8095	NPC43747
Intermediate Similarity	0.8095	NPC473456
Intermediate Similarity	0.8095	NPC226986
Intermediate Similarity	0.8095	NPC107243
Intermediate Similarity	0.8095	NPC69385
Intermediate Similarity	0.8091	NPC469844
Intermediate Similarity	0.8091	NPC177064
Intermediate Similarity	0.8091	NPC470269
Intermediate Similarity	0.8087	NPC329736
Intermediate Similarity	0.8077	NPC69548
Intermediate Similarity	0.8077	NPC184848
Intermediate Similarity	0.8073	NPC60681
Intermediate Similarity	0.8073	NPC475571
Intermediate Similarity	0.8073	NPC257353
Intermediate Similarity	0.807	NPC298278
Intermediate Similarity	0.807	NPC49492
Intermediate Similarity	0.807	NPC266728
Intermediate Similarity	0.8058	NPC233118
Intermediate Similarity	0.8058	NPC79117
Intermediate Similarity	0.8058	NPC294263
Intermediate Similarity	0.8056	NPC112009
Intermediate Similarity	0.8056	NPC236390
Intermediate Similarity	0.8056	NPC470839
Intermediate Similarity	0.8056	NPC179208
Intermediate Similarity	0.8056	NPC159442
Intermediate Similarity	0.8056	NPC33973
Intermediate Similarity	0.8056	NPC70967
Intermediate Similarity	0.8056	NPC111323
Intermediate Similarity	0.8056	NPC264048
Intermediate Similarity	0.8056	NPC191892
Intermediate Similarity	0.8053	NPC255017
Intermediate Similarity	0.8053	NPC472926
Intermediate Similarity	0.8051	NPC473979
Intermediate Similarity	0.8039	NPC471896
Intermediate Similarity	0.8037	NPC474327
Intermediate Similarity	0.8034	NPC470921
Intermediate Similarity	0.8019	NPC197386
Intermediate Similarity	0.8019	NPC176845
Intermediate Similarity	0.8019	NPC477813
Intermediate Similarity	0.8018	NPC474901
Intermediate Similarity	0.8018	NPC475941
Intermediate Similarity	0.8017	NPC472933
Intermediate Similarity	0.8	NPC473265
Intermediate Similarity	0.8	NPC473253
Intermediate Similarity	0.8	NPC144854
Intermediate Similarity	0.8	NPC470959
Intermediate Similarity	0.8	NPC13949
Intermediate Similarity	0.8	NPC327115
Intermediate Similarity	0.8	NPC173272
Intermediate Similarity	0.8	NPC470882
Intermediate Similarity	0.8	NPC472925
Intermediate Similarity	0.8	NPC471153
Intermediate Similarity	0.8	NPC243065
Intermediate Similarity	0.8	NPC95565
Intermediate Similarity	0.8	NPC83744
Intermediate Similarity	0.8	NPC3316
Intermediate Similarity	0.8	NPC476965
Intermediate Similarity	0.8	NPC249954
Intermediate Similarity	0.8	NPC471039
Intermediate Similarity	0.7982	NPC75531
Intermediate Similarity	0.7982	NPC96268
Intermediate Similarity	0.7982	NPC2436
Intermediate Similarity	0.7982	NPC470953
Intermediate Similarity	0.7982	NPC471293
Intermediate Similarity	0.7982	NPC472228
Intermediate Similarity	0.7982	NPC473798
Intermediate Similarity	0.7982	NPC135854
Intermediate Similarity	0.7982	NPC216245
Intermediate Similarity	0.7982	NPC470251
Intermediate Similarity	0.7982	NPC255309
Intermediate Similarity	0.7982	NPC149124
Intermediate Similarity	0.7982	NPC472227
Intermediate Similarity	0.7981	NPC245972
Intermediate Similarity	0.7981	NPC272635
Intermediate Similarity	0.7981	NPC471040
Intermediate Similarity	0.7981	NPC169751
Intermediate Similarity	0.7981	NPC196485
Intermediate Similarity	0.7965	NPC475970
Intermediate Similarity	0.7965	NPC90769
Intermediate Similarity	0.7965	NPC474516
Intermediate Similarity	0.7965	NPC207251
Intermediate Similarity	0.7963	NPC473424
Intermediate Similarity	0.7963	NPC473163
Intermediate Similarity	0.7963	NPC477915

Drug Structure

NPD6014 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.6304 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0368 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8016 -1.3868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4036 -0.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -1.8487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8013 -0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4039 -1.3864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0506 -0.4350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -3.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 24 1 1 0 0 0 14 27 2 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 18 22 1 6 0 0 0 19 23 1 6 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 23 1 1 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 20 1 6 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.21
ALogP	-0.5649
MLogP	3.33
XLogP	1.449
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0