NPASS drugs

Drug Information

Drug ID:	NPD6847
Drug Name:	Difluprednate
Molecular Formula:	C27H34F2O7
Canonical SMILES:	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
Standard InCHI:	InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
Standard InCHIKey:	WYQPLTPSGFELIB-JTQPXKBDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6847

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	168
0.1-0.2	839
0.2-0.3	3063
0.3-0.4	6248
0.4-0.5	9304
0.5-0.6	4434
0.6-0.7	4353
0.7-0.8	2298
0.8-0.85	155
0.85-0.9	25
0.9-0.95	1
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	0.9804	NPC2766
High Similarity	0.9608	NPC44063
High Similarity	0.902	NPC144956
High Similarity	0.8857	NPC235889
High Similarity	0.8824	NPC18509
High Similarity	0.8807	NPC71348
High Similarity	0.8774	NPC181265
High Similarity	0.8739	NPC270958
High Similarity	0.8716	NPC43775
High Similarity	0.8679	NPC137657
High Similarity	0.8667	NPC22388
High Similarity	0.8661	NPC471854
High Similarity	0.8636	NPC100267
High Similarity	0.8636	NPC475524
High Similarity	0.8624	NPC197428
High Similarity	0.8624	NPC235077
High Similarity	0.8609	NPC313528
High Similarity	0.8584	NPC257457
High Similarity	0.8584	NPC118638
High Similarity	0.8584	NPC311554
High Similarity	0.8559	NPC202889
High Similarity	0.8545	NPC118860
High Similarity	0.8545	NPC231589
High Similarity	0.8545	NPC214797
High Similarity	0.8532	NPC241927
High Similarity	0.8532	NPC258543
High Similarity	0.8519	NPC475294
High Similarity	0.8505	NPC29705
Intermediate Similarity	0.8491	NPC308351
Intermediate Similarity	0.8491	NPC271266
Intermediate Similarity	0.8468	NPC170487
Intermediate Similarity	0.844	NPC94529
Intermediate Similarity	0.8426	NPC196528
Intermediate Similarity	0.8411	NPC311612
Intermediate Similarity	0.8407	NPC148458
Intermediate Similarity	0.8396	NPC224720
Intermediate Similarity	0.8396	NPC476240
Intermediate Similarity	0.8396	NPC476223
Intermediate Similarity	0.8393	NPC194100
Intermediate Similarity	0.8381	NPC114274
Intermediate Similarity	0.8381	NPC477854
Intermediate Similarity	0.8365	NPC96859
Intermediate Similarity	0.8365	NPC305483
Intermediate Similarity	0.8365	NPC328162
Intermediate Similarity	0.8364	NPC214644
Intermediate Similarity	0.8364	NPC41405
Intermediate Similarity	0.8364	NPC304495
Intermediate Similarity	0.8349	NPC185
Intermediate Similarity	0.8349	NPC220974
Intermediate Similarity	0.8333	NPC185936
Intermediate Similarity	0.8333	NPC168027
Intermediate Similarity	0.8333	NPC239273
Intermediate Similarity	0.8318	NPC473928
Intermediate Similarity	0.8318	NPC308726
Intermediate Similarity	0.8318	NPC119601
Intermediate Similarity	0.8318	NPC87351
Intermediate Similarity	0.8318	NPC136289
Intermediate Similarity	0.8304	NPC221144
Intermediate Similarity	0.8304	NPC264634
Intermediate Similarity	0.8304	NPC280782
Intermediate Similarity	0.8304	NPC147180
Intermediate Similarity	0.8302	NPC476274
Intermediate Similarity	0.8286	NPC108078
Intermediate Similarity	0.8269	NPC477438
Intermediate Similarity	0.8269	NPC470016
Intermediate Similarity	0.8269	NPC477437
Intermediate Similarity	0.8269	NPC469599
Intermediate Similarity	0.8269	NPC317586
Intermediate Similarity	0.8257	NPC470267
Intermediate Similarity	0.8257	NPC278628
Intermediate Similarity	0.8257	NPC231530
Intermediate Similarity	0.8257	NPC265127
Intermediate Similarity	0.8252	NPC109414
Intermediate Similarity	0.8252	NPC470376
Intermediate Similarity	0.8252	NPC477435
Intermediate Similarity	0.8252	NPC477436
Intermediate Similarity	0.8252	NPC470375
Intermediate Similarity	0.8241	NPC140723
Intermediate Similarity	0.823	NPC52634
Intermediate Similarity	0.823	NPC250109
Intermediate Similarity	0.823	NPC962
Intermediate Similarity	0.8224	NPC81530
Intermediate Similarity	0.8224	NPC477052
Intermediate Similarity	0.8224	NPC477051
Intermediate Similarity	0.8224	NPC163372
Intermediate Similarity	0.8224	NPC302537
Intermediate Similarity	0.8224	NPC477053
Intermediate Similarity	0.819	NPC61520
Intermediate Similarity	0.819	NPC49371
Intermediate Similarity	0.819	NPC477853
Intermediate Similarity	0.8173	NPC166906
Intermediate Similarity	0.8173	NPC477439
Intermediate Similarity	0.8173	NPC111015
Intermediate Similarity	0.8155	NPC154101
Intermediate Similarity	0.8151	NPC473255
Intermediate Similarity	0.8148	NPC477054
Intermediate Similarity	0.8142	NPC152117
Intermediate Similarity	0.8142	NPC234042
Intermediate Similarity	0.8137	NPC326627
Intermediate Similarity	0.8137	NPC305039
Intermediate Similarity	0.8137	NPC310010
Intermediate Similarity	0.8137	NPC475921
Intermediate Similarity	0.8137	NPC474704
Intermediate Similarity	0.8136	NPC222688
Intermediate Similarity	0.8131	NPC474720
Intermediate Similarity	0.8131	NPC83709
Intermediate Similarity	0.8131	NPC15390
Intermediate Similarity	0.8131	NPC472972
Intermediate Similarity	0.8125	NPC5284
Intermediate Similarity	0.812	NPC109973
Intermediate Similarity	0.8113	NPC107243
Intermediate Similarity	0.8113	NPC57416
Intermediate Similarity	0.8113	NPC473456
Intermediate Similarity	0.8113	NPC43747
Intermediate Similarity	0.8108	NPC177064
Intermediate Similarity	0.8108	NPC472825
Intermediate Similarity	0.8108	NPC469844
Intermediate Similarity	0.8108	NPC470269
Intermediate Similarity	0.8103	NPC329736
Intermediate Similarity	0.8095	NPC184848
Intermediate Similarity	0.8095	NPC69548
Intermediate Similarity	0.8091	NPC475571
Intermediate Similarity	0.8091	NPC60681
Intermediate Similarity	0.8091	NPC257353
Intermediate Similarity	0.8087	NPC49492
Intermediate Similarity	0.8087	NPC298278
Intermediate Similarity	0.8087	NPC266728
Intermediate Similarity	0.8077	NPC79117
Intermediate Similarity	0.8077	NPC294263
Intermediate Similarity	0.8073	NPC112009
Intermediate Similarity	0.8073	NPC236390
Intermediate Similarity	0.8073	NPC470839
Intermediate Similarity	0.8073	NPC179208
Intermediate Similarity	0.8073	NPC33973
Intermediate Similarity	0.8073	NPC111323
Intermediate Similarity	0.8073	NPC264048
Intermediate Similarity	0.8073	NPC191892
Intermediate Similarity	0.8073	NPC70967
Intermediate Similarity	0.807	NPC255017
Intermediate Similarity	0.807	NPC472926
Intermediate Similarity	0.8067	NPC473979
Intermediate Similarity	0.8058	NPC471896
Intermediate Similarity	0.8056	NPC474327
Intermediate Similarity	0.8053	NPC207689
Intermediate Similarity	0.8039	NPC328539
Intermediate Similarity	0.8037	NPC477813
Intermediate Similarity	0.8037	NPC222011
Intermediate Similarity	0.8037	NPC197386
Intermediate Similarity	0.8037	NPC176845
Intermediate Similarity	0.8036	NPC474901
Intermediate Similarity	0.8036	NPC475941
Intermediate Similarity	0.8034	NPC472933
Intermediate Similarity	0.8019	NPC192428
Intermediate Similarity	0.8019	NPC471153
Intermediate Similarity	0.8019	NPC471039
Intermediate Similarity	0.8019	NPC95565
Intermediate Similarity	0.8019	NPC249954
Intermediate Similarity	0.8019	NPC173272
Intermediate Similarity	0.8018	NPC83744
Intermediate Similarity	0.8018	NPC472925
Intermediate Similarity	0.8017	NPC243065
Intermediate Similarity	0.8017	NPC473265
Intermediate Similarity	0.8017	NPC476965
Intermediate Similarity	0.8017	NPC470882
Intermediate Similarity	0.8017	NPC470959
Intermediate Similarity	0.8017	NPC473253
Intermediate Similarity	0.8	NPC471293
Intermediate Similarity	0.8	NPC135854
Intermediate Similarity	0.8	NPC149124
Intermediate Similarity	0.8	NPC2436
Intermediate Similarity	0.8	NPC75531
Intermediate Similarity	0.8	NPC196485
Intermediate Similarity	0.8	NPC216245
Intermediate Similarity	0.8	NPC470953
Intermediate Similarity	0.8	NPC169751
Intermediate Similarity	0.8	NPC245972
Intermediate Similarity	0.8	NPC272635
Intermediate Similarity	0.8	NPC472227
Intermediate Similarity	0.8	NPC470251
Intermediate Similarity	0.8	NPC96268
Intermediate Similarity	0.8	NPC472228
Intermediate Similarity	0.8	NPC473798
Intermediate Similarity	0.8	NPC255309
Intermediate Similarity	0.7982	NPC473424
Intermediate Similarity	0.7982	NPC475970
Intermediate Similarity	0.7982	NPC195290
Intermediate Similarity	0.7982	NPC204450
Intermediate Similarity	0.7982	NPC185530
Intermediate Similarity	0.7982	NPC90769
Intermediate Similarity	0.7982	NPC473163
Intermediate Similarity	0.7982	NPC207251
Intermediate Similarity	0.7982	NPC477915
Intermediate Similarity	0.7981	NPC272746
Intermediate Similarity	0.7981	NPC218301
Intermediate Similarity	0.7981	NPC23434
Intermediate Similarity	0.7966	NPC79579
Intermediate Similarity	0.7966	NPC474370
Intermediate Similarity	0.7965	NPC239097
Intermediate Similarity	0.7965	NPC6206
Intermediate Similarity	0.7963	NPC154072

Drug Structure

NPD6847 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 -2.9527 2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.4311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6541 -1.9082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3079 -2.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -3.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4804 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -1.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8269 -0.4771 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 2.4807 -1.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4815 -4.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -0.4546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -3.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 30 2 0 0 0 0 15 35 1 0 0 0 0 16 31 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 6 0 0 0 18 27 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 28 1 1 0 0 0 21 27 1 6 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 34 2 0 0 0 0 23 36 1 0 0 0 0 24 27 1 1 0 0 0 25 26 1 1 0 0 0 26 22 1 6 0 0 0 26 36 1 0 0 0 0 27 29 1 1 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001297
DrugBank	DB06781
ChEMBL	CHEMBL1201749
IUPHAR/BPS	7474
PharmaGKB	PA165958405
KEGG Drug	D01266
PubChem CID	443936
ChEBI	31485
CAS Number	23674-86-4

Drug Properties

Molecular Weight	508.23
ALogP	0.2847
MLogP	3.44
XLogP	2.643
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	106.97
RO5 Violation	0