NPASS drugs

Drug Information

Drug ID:	NPD6317
Drug Name:	Fluticasone Propionate
Molecular Formula:	C25H31F3O5S
Canonical SMILES:	FCSC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[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
Standard InCHI:	InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
Standard InCHIKey:	WMWTYOKRWGGJOA-CENSZEJFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6317

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	150
0.1-0.2	874
0.2-0.3	3585
0.3-0.4	7679
0.4-0.5	8654
0.5-0.6	4943
0.6-0.7	4085
0.7-0.8	900
0.8-0.85	18
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.9167	NPC2766
High Similarity	0.8981	NPC44063
Intermediate Similarity	0.8426	NPC144956
Intermediate Similarity	0.8288	NPC235889
Intermediate Similarity	0.8261	NPC71348
Intermediate Similarity	0.8241	NPC18509
Intermediate Similarity	0.8214	NPC181265
Intermediate Similarity	0.8205	NPC270958
Intermediate Similarity	0.8099	NPC313528
Intermediate Similarity	0.8087	NPC235077
Intermediate Similarity	0.8087	NPC197428
Intermediate Similarity	0.8067	NPC118638
Intermediate Similarity	0.8034	NPC202889
Intermediate Similarity	0.8017	NPC43775
Intermediate Similarity	0.8017	NPC214797
Intermediate Similarity	0.8017	NPC118860
Intermediate Similarity	0.8017	NPC231589
Intermediate Similarity	0.8	NPC258543
Intermediate Similarity	0.8	NPC241927
Intermediate Similarity	0.8	NPC114274
Intermediate Similarity	0.7983	NPC471854
Intermediate Similarity	0.7982	NPC475294
Intermediate Similarity	0.7965	NPC137657
Intermediate Similarity	0.7965	NPC29705
Intermediate Similarity	0.7949	NPC100267
Intermediate Similarity	0.7949	NPC170487
Intermediate Similarity	0.7949	NPC475524
Intermediate Similarity	0.7946	NPC308351
Intermediate Similarity	0.7946	NPC271266
Intermediate Similarity	0.7946	NPC22388
Intermediate Similarity	0.7944	NPC168027
Intermediate Similarity	0.7944	NPC185936
Intermediate Similarity	0.7917	NPC257457
Intermediate Similarity	0.7917	NPC311554
Intermediate Similarity	0.7913	NPC94529
Intermediate Similarity	0.7881	NPC194100
Intermediate Similarity	0.787	NPC109414
Intermediate Similarity	0.7857	NPC476223
Intermediate Similarity	0.7857	NPC81530
Intermediate Similarity	0.7857	NPC224720
Intermediate Similarity	0.7857	NPC476240
Intermediate Similarity	0.7838	NPC477854
Intermediate Similarity	0.7818	NPC96859
Intermediate Similarity	0.7818	NPC305483
Intermediate Similarity	0.7818	NPC328162
Intermediate Similarity	0.7818	NPC477853
Intermediate Similarity	0.7797	NPC147180
Intermediate Similarity	0.7797	NPC264634
Intermediate Similarity	0.7788	NPC119601
Intermediate Similarity	0.7788	NPC136289
Intermediate Similarity	0.7788	NPC308726
Intermediate Similarity	0.7768	NPC476274
Intermediate Similarity	0.7768	NPC472972
Intermediate Similarity	0.775	NPC148458
Intermediate Similarity	0.7748	NPC108078
Intermediate Similarity	0.7739	NPC196528
Intermediate Similarity	0.7739	NPC470267
Intermediate Similarity	0.7739	NPC278628
Intermediate Similarity	0.7739	NPC231530
Intermediate Similarity	0.7731	NPC250109
Intermediate Similarity	0.7731	NPC962
Intermediate Similarity	0.7727	NPC469599
Intermediate Similarity	0.7727	NPC317586
Intermediate Similarity	0.7727	NPC470016
Intermediate Similarity	0.7719	NPC311612
Intermediate Similarity	0.7719	NPC140723
Intermediate Similarity	0.7706	NPC470375
Intermediate Similarity	0.7706	NPC470376
Intermediate Similarity	0.7699	NPC163372
Intermediate Similarity	0.7699	NPC302537
Intermediate Similarity	0.7692	NPC304495
Intermediate Similarity	0.7692	NPC214644
Intermediate Similarity	0.7692	NPC41405
Intermediate Similarity	0.7686	NPC239273
Intermediate Similarity	0.7679	NPC222011
Intermediate Similarity	0.7672	NPC185
Intermediate Similarity	0.7672	NPC220974
Intermediate Similarity	0.7664	NPC328539
Intermediate Similarity	0.7658	NPC192428
Intermediate Similarity	0.7647	NPC221144
Intermediate Similarity	0.7647	NPC280782
Intermediate Similarity	0.7642	NPC109973
Intermediate Similarity	0.7636	NPC166906
Intermediate Similarity	0.7636	NPC111015
Intermediate Similarity	0.7632	NPC87351
Intermediate Similarity	0.7632	NPC473928
Intermediate Similarity	0.7615	NPC154101
Intermediate Similarity	0.7611	NPC15390
Intermediate Similarity	0.7607	NPC470269
Intermediate Similarity	0.7607	NPC472825
Intermediate Similarity	0.7607	NPC469844
Intermediate Similarity	0.7603	NPC49492
Intermediate Similarity	0.7603	NPC266728
Intermediate Similarity	0.7593	NPC326627
Intermediate Similarity	0.7593	NPC305039
Intermediate Similarity	0.7593	NPC310010
Intermediate Similarity	0.7589	NPC57416
Intermediate Similarity	0.7589	NPC43747
Intermediate Similarity	0.7589	NPC107243
Intermediate Similarity	0.7589	NPC473456
Intermediate Similarity	0.7589	NPC69385
Intermediate Similarity	0.7589	NPC226986
Intermediate Similarity	0.7586	NPC265127
Intermediate Similarity	0.7586	NPC475571
Intermediate Similarity	0.7583	NPC52634
Intermediate Similarity	0.7583	NPC472926
Intermediate Similarity	0.7568	NPC477438
Intermediate Similarity	0.7568	NPC184848
Intermediate Similarity	0.7568	NPC477437
Intermediate Similarity	0.7568	NPC69548
Intermediate Similarity	0.7565	NPC264048
Intermediate Similarity	0.7565	NPC159442
Intermediate Similarity	0.7565	NPC236390
Intermediate Similarity	0.7565	NPC470839
Intermediate Similarity	0.7565	NPC70967
Intermediate Similarity	0.7565	NPC179208
Intermediate Similarity	0.7565	NPC33973
Intermediate Similarity	0.7563	NPC207689
Intermediate Similarity	0.7561	NPC61520
Intermediate Similarity	0.7545	NPC475255
Intermediate Similarity	0.7545	NPC477436
Intermediate Similarity	0.7545	NPC477435
Intermediate Similarity	0.7545	NPC79117
Intermediate Similarity	0.7544	NPC477052
Intermediate Similarity	0.7544	NPC477053
Intermediate Similarity	0.7544	NPC474327
Intermediate Similarity	0.7544	NPC477051
Intermediate Similarity	0.7542	NPC475941
Intermediate Similarity	0.7542	NPC474901
Intermediate Similarity	0.754	NPC473255
Intermediate Similarity	0.7523	NPC471896
Intermediate Similarity	0.7522	NPC477813
Intermediate Similarity	0.7522	NPC176845
Intermediate Similarity	0.7522	NPC197386
Intermediate Similarity	0.7521	NPC3316
Intermediate Similarity	0.7521	NPC144854
Intermediate Similarity	0.7521	NPC472925
Intermediate Similarity	0.752	NPC222688
Intermediate Similarity	0.75	NPC470251
Intermediate Similarity	0.75	NPC2436
Intermediate Similarity	0.75	NPC49371
Intermediate Similarity	0.75	NPC472228
Intermediate Similarity	0.75	NPC255309
Intermediate Similarity	0.75	NPC95565
Intermediate Similarity	0.75	NPC216245
Intermediate Similarity	0.75	NPC475970
Intermediate Similarity	0.75	NPC135854
Intermediate Similarity	0.75	NPC472227
Intermediate Similarity	0.75	NPC234042
Intermediate Similarity	0.75	NPC96268
Intermediate Similarity	0.75	NPC173272
Intermediate Similarity	0.75	NPC152117
Intermediate Similarity	0.75	NPC249954
Intermediate Similarity	0.75	NPC471039
Intermediate Similarity	0.748	NPC329736
Intermediate Similarity	0.7479	NPC6206
Intermediate Similarity	0.7479	NPC5284
Intermediate Similarity	0.7479	NPC239097
Intermediate Similarity	0.7478	NPC477054
Intermediate Similarity	0.7478	NPC204450
Intermediate Similarity	0.7478	NPC477915
Intermediate Similarity	0.7478	NPC195290
Intermediate Similarity	0.7478	NPC473424
Intermediate Similarity	0.7477	NPC327115
Intermediate Similarity	0.7477	NPC245972
Intermediate Similarity	0.7477	NPC196485
Intermediate Similarity	0.7477	NPC471040
Intermediate Similarity	0.7477	NPC477439
Intermediate Similarity	0.746	NPC473979
Intermediate Similarity	0.7459	NPC190286
Intermediate Similarity	0.7459	NPC298278
Intermediate Similarity	0.7458	NPC211224
Intermediate Similarity	0.7458	NPC177064
Intermediate Similarity	0.7458	NPC154608
Intermediate Similarity	0.7458	NPC192813
Intermediate Similarity	0.7458	NPC277017
Intermediate Similarity	0.7458	NPC295244
Intermediate Similarity	0.7456	NPC112167
Intermediate Similarity	0.7456	NPC316964
Intermediate Similarity	0.7456	NPC88198
Intermediate Similarity	0.7456	NPC218383
Intermediate Similarity	0.7456	NPC83709
Intermediate Similarity	0.7456	NPC154072
Intermediate Similarity	0.7456	NPC474720
Intermediate Similarity	0.7455	NPC272746
Intermediate Similarity	0.7455	NPC218301
Intermediate Similarity	0.7455	NPC23434
Intermediate Similarity	0.744	NPC470921
Intermediate Similarity	0.7438	NPC73050
Intermediate Similarity	0.7438	NPC255017
Intermediate Similarity	0.7438	NPC472929
Intermediate Similarity	0.7436	NPC171137
Intermediate Similarity	0.7436	NPC152695
Intermediate Similarity	0.7436	NPC96377
Intermediate Similarity	0.7436	NPC60681
Intermediate Similarity	0.7436	NPC97202
Intermediate Similarity	0.7436	NPC49958
Intermediate Similarity	0.7436	NPC150531
Intermediate Similarity	0.7436	NPC260268
Intermediate Similarity	0.7436	NPC214264

Drug Structure

NPD6317 OpenBabel08211709092D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.8468 2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 2.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -0.4642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8215 -2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -1.3911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6078 -1.8548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2153 -2.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -3.2465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4110 -0.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3197 1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.8544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8038 -0.4637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4113 -1.3906 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 -0.3863 2.7403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -4.2081 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -0.4361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 2.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 1.5474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 12 34 1 0 0 0 0 13 25 1 1 0 0 0 14 29 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 6 0 0 0 16 24 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 1 0 0 0 19 24 1 6 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 20 33 1 0 0 0 0 21 32 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 28 1 1 0 0 0 25 21 1 6 0 0 0 25 33 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001039
DrugBank	DB00588
ChEMBL	CHEMBL1473
IUPHAR/BPS	7080
PharmaGKB	PA449686
KEGG Drug	D01708
PubChem CID
ChEBI	31441
CAS Number	80474-14-2

Drug Properties

Molecular Weight	500.18
ALogP	1.5125
MLogP	3.22
XLogP	3.389
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	105.97
RO5 Violation	0