NPASS drugs

Drug Information

Drug ID:	NPD4634
Drug Name:	Triamcinolone
Molecular Formula:	C21H27FO6
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@H](O)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/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
Standard InCHIKey:	GFNANZIMVAIWHM-OBYCQNJPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4634

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	915
0.2-0.3	3174
0.3-0.4	6308
0.4-0.5	9276
0.5-0.6	4922
0.6-0.7	4393
0.7-0.8	1622
0.8-0.85	82
0.85-0.9	28
0.9-0.95	1
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	1.0	NPC235077
High Similarity	0.9109	NPC144956
High Similarity	0.8911	NPC18509
High Similarity	0.885	NPC313528
High Similarity	0.8846	NPC117185
High Similarity	0.8785	NPC2766
High Similarity	0.8774	NPC43285
High Similarity	0.8774	NPC58370
High Similarity	0.8713	NPC472824
High Similarity	0.8667	NPC191892
High Similarity	0.8611	NPC214644
High Similarity	0.8611	NPC470257
High Similarity	0.8598	NPC44063
High Similarity	0.8598	NPC83744
High Similarity	0.8519	NPC329417
High Similarity	0.8505	NPC85829
High Similarity	0.8505	NPC214264
High Similarity	0.8505	NPC171137
High Similarity	0.8505	NPC152695
High Similarity	0.8505	NPC48733
High Similarity	0.8505	NPC260268
High Similarity	0.8505	NPC319077
High Similarity	0.8505	NPC476027
High Similarity	0.8505	NPC97202
High Similarity	0.8505	NPC50692
High Similarity	0.8505	NPC49958
High Similarity	0.8505	NPC296945
High Similarity	0.8505	NPC302607
High Similarity	0.8505	NPC202167
High Similarity	0.8505	NPC150531
Intermediate Similarity	0.8468	NPC108721
Intermediate Similarity	0.8468	NPC73300
Intermediate Similarity	0.8447	NPC49371
Intermediate Similarity	0.8431	NPC111015
Intermediate Similarity	0.8426	NPC220229
Intermediate Similarity	0.8426	NPC165873
Intermediate Similarity	0.8426	NPC475060
Intermediate Similarity	0.8426	NPC477916
Intermediate Similarity	0.8416	NPC168027
Intermediate Similarity	0.8416	NPC185936
Intermediate Similarity	0.8411	NPC209502
Intermediate Similarity	0.8411	NPC204833
Intermediate Similarity	0.8381	NPC474720
Intermediate Similarity	0.8381	NPC15390
Intermediate Similarity	0.8376	NPC473255
Intermediate Similarity	0.835	NPC472485
Intermediate Similarity	0.8349	NPC217201
Intermediate Similarity	0.8349	NPC65941
Intermediate Similarity	0.8349	NPC9013
Intermediate Similarity	0.8333	NPC166607
Intermediate Similarity	0.8333	NPC257353
Intermediate Similarity	0.8333	NPC149047
Intermediate Similarity	0.8318	NPC311612
Intermediate Similarity	0.8304	NPC194100
Intermediate Similarity	0.8288	NPC207689
Intermediate Similarity	0.8286	NPC114274
Intermediate Similarity	0.8276	NPC470921
Intermediate Similarity	0.8273	NPC11710
Intermediate Similarity	0.8257	NPC185
Intermediate Similarity	0.8252	NPC196485
Intermediate Similarity	0.8252	NPC245972
Intermediate Similarity	0.8241	NPC160843
Intermediate Similarity	0.8235	NPC473265
Intermediate Similarity	0.8224	NPC477915
Intermediate Similarity	0.8224	NPC473424
Intermediate Similarity	0.8224	NPC87351
Intermediate Similarity	0.8218	NPC310010
Intermediate Similarity	0.8218	NPC326627
Intermediate Similarity	0.8214	NPC207251
Intermediate Similarity	0.8214	NPC71348
Intermediate Similarity	0.8208	NPC154072
Intermediate Similarity	0.8208	NPC110149
Intermediate Similarity	0.819	NPC190554
Intermediate Similarity	0.8182	NPC472825
Intermediate Similarity	0.8173	NPC473170
Intermediate Similarity	0.8155	NPC474807
Intermediate Similarity	0.8148	NPC247957
Intermediate Similarity	0.8148	NPC249187
Intermediate Similarity	0.8142	NPC317210
Intermediate Similarity	0.8125	NPC474229
Intermediate Similarity	0.8119	NPC328539
Intermediate Similarity	0.8113	NPC147954
Intermediate Similarity	0.8103	NPC473203
Intermediate Similarity	0.8099	NPC470880
Intermediate Similarity	0.8095	NPC477853
Intermediate Similarity	0.8095	NPC192428
Intermediate Similarity	0.8091	NPC472925
Intermediate Similarity	0.8087	NPC239273
Intermediate Similarity	0.8087	NPC218970
Intermediate Similarity	0.8087	NPC471854
Intermediate Similarity	0.8083	NPC470882
Intermediate Similarity	0.8083	NPC473253
Intermediate Similarity	0.8073	NPC137657
Intermediate Similarity	0.807	NPC326542
Intermediate Similarity	0.8056	NPC22388
Intermediate Similarity	0.8053	NPC280782
Intermediate Similarity	0.8053	NPC205534
Intermediate Similarity	0.8037	NPC83709
Intermediate Similarity	0.8037	NPC291785
Intermediate Similarity	0.8037	NPC127408
Intermediate Similarity	0.8036	NPC76084
Intermediate Similarity	0.8036	NPC197428
Intermediate Similarity	0.8019	NPC170978
Intermediate Similarity	0.8019	NPC108078
Intermediate Similarity	0.8017	NPC257457
Intermediate Similarity	0.8017	NPC311554
Intermediate Similarity	0.8	NPC231060
Intermediate Similarity	0.8	NPC138245
Intermediate Similarity	0.8	NPC270958
Intermediate Similarity	0.8	NPC280725
Intermediate Similarity	0.8	NPC84018
Intermediate Similarity	0.8	NPC200702
Intermediate Similarity	0.7982	NPC52634
Intermediate Similarity	0.7982	NPC962
Intermediate Similarity	0.7982	NPC178981
Intermediate Similarity	0.7982	NPC250109
Intermediate Similarity	0.7982	NPC111323
Intermediate Similarity	0.7982	NPC312900
Intermediate Similarity	0.7981	NPC181594
Intermediate Similarity	0.7981	NPC233118
Intermediate Similarity	0.7981	NPC144739
Intermediate Similarity	0.7966	NPC46570
Intermediate Similarity	0.7965	NPC471243
Intermediate Similarity	0.7965	NPC146945
Intermediate Similarity	0.7965	NPC171888
Intermediate Similarity	0.7963	NPC470184
Intermediate Similarity	0.7949	NPC61520
Intermediate Similarity	0.7946	NPC258543
Intermediate Similarity	0.7946	NPC241927
Intermediate Similarity	0.7944	NPC191565
Intermediate Similarity	0.7944	NPC477854
Intermediate Similarity	0.7941	NPC158778
Intermediate Similarity	0.7941	NPC470417
Intermediate Similarity	0.7925	NPC249954
Intermediate Similarity	0.7921	NPC327115
Intermediate Similarity	0.7913	NPC243354
Intermediate Similarity	0.7913	NPC300051
Intermediate Similarity	0.7909	NPC29705
Intermediate Similarity	0.7909	NPC235889
Intermediate Similarity	0.7909	NPC75531
Intermediate Similarity	0.7909	NPC72255
Intermediate Similarity	0.7909	NPC149124
Intermediate Similarity	0.7909	NPC477812
Intermediate Similarity	0.7905	NPC29247
Intermediate Similarity	0.7905	NPC129004
Intermediate Similarity	0.7905	NPC111524
Intermediate Similarity	0.7905	NPC91772
Intermediate Similarity	0.7905	NPC289539
Intermediate Similarity	0.7905	NPC478089
Intermediate Similarity	0.7905	NPC153775
Intermediate Similarity	0.7905	NPC191094
Intermediate Similarity	0.7905	NPC101233
Intermediate Similarity	0.7905	NPC215271
Intermediate Similarity	0.7905	NPC471207
Intermediate Similarity	0.7905	NPC104371
Intermediate Similarity	0.7905	NPC473172
Intermediate Similarity	0.7905	NPC261333
Intermediate Similarity	0.7905	NPC302008
Intermediate Similarity	0.7905	NPC292374
Intermediate Similarity	0.7905	NPC103527
Intermediate Similarity	0.7899	NPC222688
Intermediate Similarity	0.7899	NPC107493
Intermediate Similarity	0.7895	NPC234042
Intermediate Similarity	0.7895	NPC152117
Intermediate Similarity	0.789	NPC271980
Intermediate Similarity	0.789	NPC193934
Intermediate Similarity	0.7885	NPC272746
Intermediate Similarity	0.7885	NPC299185
Intermediate Similarity	0.7885	NPC476168
Intermediate Similarity	0.7885	NPC131872
Intermediate Similarity	0.7885	NPC155304
Intermediate Similarity	0.7881	NPC79579
Intermediate Similarity	0.7881	NPC476961
Intermediate Similarity	0.7881	NPC109973
Intermediate Similarity	0.7876	NPC6206
Intermediate Similarity	0.7876	NPC5284
Intermediate Similarity	0.787	NPC156324
Intermediate Similarity	0.787	NPC55503
Intermediate Similarity	0.7864	NPC32830
Intermediate Similarity	0.7864	NPC275740
Intermediate Similarity	0.7864	NPC1015
Intermediate Similarity	0.7864	NPC86319
Intermediate Similarity	0.7864	NPC474245
Intermediate Similarity	0.7864	NPC76879
Intermediate Similarity	0.7864	NPC186688
Intermediate Similarity	0.7864	NPC31985
Intermediate Similarity	0.7864	NPC477943
Intermediate Similarity	0.7863	NPC329736
Intermediate Similarity	0.7863	NPC118638
Intermediate Similarity	0.7857	NPC94529
Intermediate Similarity	0.785	NPC473161
Intermediate Similarity	0.785	NPC472689
Intermediate Similarity	0.785	NPC477268
Intermediate Similarity	0.785	NPC472690
Intermediate Similarity	0.785	NPC273269
Intermediate Similarity	0.785	NPC477267
Intermediate Similarity	0.7845	NPC266728
Intermediate Similarity	0.7845	NPC49492
Intermediate Similarity	0.7845	NPC148458
Intermediate Similarity	0.7845	NPC207217

Drug Structure

NPD4634 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 3.2015 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -1.8471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8007 -1.3853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7991 -0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4011 -0.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -1.8467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8004 -0.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4013 -1.3849 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 4.0430 -0.4365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -3.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 0.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 19 1 6 0 0 0 15 21 1 1 0 0 0 15 25 1 0 0 0 0 16 20 1 6 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 1 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 17 1 6 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000417
DrugBank	DB00620
ChEMBL	CHEMBL1451
IUPHAR/BPS	2870
PharmaGKB	PA451749
KEGG Drug	D00385
PubChem CID	31307
ChEBI	9667
CAS Number	124-94-7

Drug Properties

Molecular Weight	394.18
ALogP	-1.3949
MLogP	3
XLogP	0.669
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	115.06
RO5 Violation	0