NPASS drugs

Drug Information

Drug ID:	NPD6011
Drug Name:	Fluorometholone Acetate
Molecular Formula:	C24H31FO5
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
Standard InCHI:	InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1
Standard InCHIKey:	YRFXGQHBPBMFHW-SBTZIJSASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6011

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	154
0.1-0.2	820
0.2-0.3	3066
0.3-0.4	6349
0.4-0.5	9201
0.5-0.6	4473
0.6-0.7	4380
0.7-0.8	2247
0.8-0.85	166
0.85-0.9	31
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	0.99	NPC2766
High Similarity	0.97	NPC44063
High Similarity	0.91	NPC144956
High Similarity	0.8932	NPC235889
High Similarity	0.89	NPC18509
High Similarity	0.8879	NPC71348
High Similarity	0.8846	NPC181265
High Similarity	0.8807	NPC270958
High Similarity	0.8692	NPC235077
High Similarity	0.8692	NPC197428
High Similarity	0.8649	NPC118638
High Similarity	0.8627	NPC114274
High Similarity	0.8624	NPC202889
High Similarity	0.8611	NPC214797
High Similarity	0.8611	NPC118860
High Similarity	0.8611	NPC231589
High Similarity	0.8611	NPC43775
High Similarity	0.8598	NPC258543
High Similarity	0.8598	NPC241927
High Similarity	0.8586	NPC168027
High Similarity	0.8586	NPC185936
High Similarity	0.8585	NPC475294
High Similarity	0.8571	NPC137657
High Similarity	0.8571	NPC29705
High Similarity	0.8559	NPC471854
High Similarity	0.8558	NPC271266
High Similarity	0.8558	NPC308351
High Similarity	0.8558	NPC22388
High Similarity	0.8532	NPC475524
High Similarity	0.8532	NPC100267
High Similarity	0.8532	NPC170487
High Similarity	0.8509	NPC313528
High Similarity	0.8505	NPC94529
High Similarity	0.85	NPC109414
Intermediate Similarity	0.8482	NPC257457
Intermediate Similarity	0.8482	NPC311554
Intermediate Similarity	0.8462	NPC81530
Intermediate Similarity	0.8462	NPC476223
Intermediate Similarity	0.8462	NPC476240
Intermediate Similarity	0.8462	NPC224720
Intermediate Similarity	0.8455	NPC194100
Intermediate Similarity	0.8447	NPC477854
Intermediate Similarity	0.8431	NPC96859
Intermediate Similarity	0.8431	NPC328162
Intermediate Similarity	0.8431	NPC305483
Intermediate Similarity	0.8431	NPC477853
Intermediate Similarity	0.8381	NPC119601
Intermediate Similarity	0.8381	NPC136289
Intermediate Similarity	0.8381	NPC308726
Intermediate Similarity	0.8365	NPC476274
Intermediate Similarity	0.8365	NPC472972
Intermediate Similarity	0.8364	NPC147180
Intermediate Similarity	0.8364	NPC264634
Intermediate Similarity	0.835	NPC108078
Intermediate Similarity	0.8333	NPC469599
Intermediate Similarity	0.8333	NPC317586
Intermediate Similarity	0.8333	NPC470016
Intermediate Similarity	0.8318	NPC196528
Intermediate Similarity	0.8318	NPC278628
Intermediate Similarity	0.8318	NPC470267
Intermediate Similarity	0.8318	NPC231530
Intermediate Similarity	0.8317	NPC470375
Intermediate Similarity	0.8317	NPC470376
Intermediate Similarity	0.8304	NPC148458
Intermediate Similarity	0.8302	NPC140723
Intermediate Similarity	0.8302	NPC311612
Intermediate Similarity	0.8288	NPC962
Intermediate Similarity	0.8288	NPC250109
Intermediate Similarity	0.8286	NPC302537
Intermediate Similarity	0.8286	NPC163372
Intermediate Similarity	0.8283	NPC328539
Intermediate Similarity	0.8269	NPC222011
Intermediate Similarity	0.8257	NPC304495
Intermediate Similarity	0.8257	NPC41405
Intermediate Similarity	0.8257	NPC214644
Intermediate Similarity	0.8252	NPC192428
Intermediate Similarity	0.8241	NPC220974
Intermediate Similarity	0.8241	NPC185
Intermediate Similarity	0.8235	NPC166906
Intermediate Similarity	0.8235	NPC111015
Intermediate Similarity	0.823	NPC239273
Intermediate Similarity	0.8218	NPC154101
Intermediate Similarity	0.8208	NPC473928
Intermediate Similarity	0.8208	NPC87351
Intermediate Similarity	0.82	NPC326627
Intermediate Similarity	0.82	NPC305039
Intermediate Similarity	0.82	NPC310010
Intermediate Similarity	0.8198	NPC280782
Intermediate Similarity	0.8198	NPC221144
Intermediate Similarity	0.819	NPC15390
Intermediate Similarity	0.8174	NPC109973
Intermediate Similarity	0.8173	NPC473456
Intermediate Similarity	0.8173	NPC57416
Intermediate Similarity	0.8173	NPC43747
Intermediate Similarity	0.8173	NPC226986
Intermediate Similarity	0.8173	NPC69385
Intermediate Similarity	0.8173	NPC107243
Intermediate Similarity	0.8165	NPC469844
Intermediate Similarity	0.8165	NPC472825
Intermediate Similarity	0.8165	NPC470269
Intermediate Similarity	0.8155	NPC184848
Intermediate Similarity	0.8155	NPC477438
Intermediate Similarity	0.8155	NPC477437
Intermediate Similarity	0.8155	NPC69548
Intermediate Similarity	0.8148	NPC265127
Intermediate Similarity	0.8148	NPC475571
Intermediate Similarity	0.8142	NPC49492
Intermediate Similarity	0.8142	NPC266728
Intermediate Similarity	0.8137	NPC79117
Intermediate Similarity	0.8137	NPC477435
Intermediate Similarity	0.8137	NPC477436
Intermediate Similarity	0.8131	NPC236390
Intermediate Similarity	0.8131	NPC470839
Intermediate Similarity	0.8131	NPC179208
Intermediate Similarity	0.8131	NPC159442
Intermediate Similarity	0.8131	NPC70967
Intermediate Similarity	0.8131	NPC33973
Intermediate Similarity	0.8131	NPC264048
Intermediate Similarity	0.8125	NPC52634
Intermediate Similarity	0.8125	NPC472926
Intermediate Similarity	0.8119	NPC471896
Intermediate Similarity	0.8113	NPC477053
Intermediate Similarity	0.8113	NPC477051
Intermediate Similarity	0.8113	NPC477052
Intermediate Similarity	0.8113	NPC474327
Intermediate Similarity	0.8108	NPC207689
Intermediate Similarity	0.8095	NPC197386
Intermediate Similarity	0.8095	NPC176845
Intermediate Similarity	0.8095	NPC477813
Intermediate Similarity	0.8091	NPC475941
Intermediate Similarity	0.8091	NPC474901
Intermediate Similarity	0.8087	NPC61520
Intermediate Similarity	0.8081	NPC327115
Intermediate Similarity	0.8077	NPC471039
Intermediate Similarity	0.8077	NPC95565
Intermediate Similarity	0.8077	NPC173272
Intermediate Similarity	0.8077	NPC249954
Intermediate Similarity	0.8077	NPC49371
Intermediate Similarity	0.8073	NPC144854
Intermediate Similarity	0.8073	NPC3316
Intermediate Similarity	0.8073	NPC472925
Intermediate Similarity	0.8058	NPC471040
Intermediate Similarity	0.8058	NPC196485
Intermediate Similarity	0.8058	NPC245972
Intermediate Similarity	0.8058	NPC477439
Intermediate Similarity	0.8056	NPC255309
Intermediate Similarity	0.8056	NPC470251
Intermediate Similarity	0.8056	NPC2436
Intermediate Similarity	0.8056	NPC96268
Intermediate Similarity	0.8056	NPC472228
Intermediate Similarity	0.8056	NPC135854
Intermediate Similarity	0.8056	NPC472227
Intermediate Similarity	0.8056	NPC216245
Intermediate Similarity	0.8051	NPC473255
Intermediate Similarity	0.8039	NPC23434
Intermediate Similarity	0.8039	NPC272746
Intermediate Similarity	0.8039	NPC218301
Intermediate Similarity	0.8037	NPC195290
Intermediate Similarity	0.8037	NPC473424
Intermediate Similarity	0.8037	NPC477054
Intermediate Similarity	0.8037	NPC204450
Intermediate Similarity	0.8037	NPC477915
Intermediate Similarity	0.8036	NPC234042
Intermediate Similarity	0.8036	NPC475970
Intermediate Similarity	0.8036	NPC152117
Intermediate Similarity	0.8034	NPC222688
Intermediate Similarity	0.802	NPC86319
Intermediate Similarity	0.802	NPC76879
Intermediate Similarity	0.802	NPC474704
Intermediate Similarity	0.802	NPC275740
Intermediate Similarity	0.802	NPC474245
Intermediate Similarity	0.802	NPC477943
Intermediate Similarity	0.802	NPC475921
Intermediate Similarity	0.8019	NPC218383
Intermediate Similarity	0.8019	NPC83709
Intermediate Similarity	0.8019	NPC474720
Intermediate Similarity	0.8019	NPC316964
Intermediate Similarity	0.8019	NPC88198
Intermediate Similarity	0.8019	NPC112167
Intermediate Similarity	0.8019	NPC154072
Intermediate Similarity	0.8018	NPC239097
Intermediate Similarity	0.8018	NPC5284
Intermediate Similarity	0.8018	NPC6206
Intermediate Similarity	0.8	NPC142361
Intermediate Similarity	0.8	NPC18319
Intermediate Similarity	0.8	NPC329736
Intermediate Similarity	0.8	NPC277017
Intermediate Similarity	0.8	NPC84335
Intermediate Similarity	0.8	NPC211224
Intermediate Similarity	0.8	NPC154608
Intermediate Similarity	0.8	NPC295244
Intermediate Similarity	0.8	NPC23680
Intermediate Similarity	0.8	NPC177064
Intermediate Similarity	0.8	NPC474684
Intermediate Similarity	0.8	NPC253826
Intermediate Similarity	0.8	NPC38530
Intermediate Similarity	0.8	NPC192813
Intermediate Similarity	0.8	NPC292133
Intermediate Similarity	0.8	NPC190554
Intermediate Similarity	0.8	NPC470834

Drug Structure

NPD6011 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 2.4611 -4.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 0.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -2.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -3.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -1.4194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2807 -2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -1.8925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4601 -0.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2804 -1.8921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8201 -0.4732 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 2.4603 -1.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1426 -0.4470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 1.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -0.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 -3.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 0.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 1 1 1 0 0 0 13 18 1 0 0 0 0 14 26 2 0 0 0 0 15 27 2 0 0 0 0 15 30 1 0 0 0 0 16 28 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 6 0 0 0 18 21 1 0 0 0 0 19 24 1 1 0 0 0 20 24 1 6 0 0 0 20 29 1 0 0 0 0 21 24 1 1 0 0 0 22 23 1 1 0 0 0 23 14 1 6 0 0 0 23 30 1 0 0 0 0 24 25 1 1 0 0 0 29 31 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	418.22
ALogP	0.3003
MLogP	3.44
XLogP	2.693
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	80.67
RO5 Violation	0