NPASS drugs

Drug Information

Drug ID:	NPD4633
Drug Name:	Fluprednisolone
Molecular Formula:	C21H27FO5
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	MYYIMZRZXIQBGI-HVIRSNARSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4633

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	145
0.1-0.2	844
0.2-0.3	3240
0.3-0.4	6962
0.4-0.5	9003
0.5-0.6	4537
0.6-0.7	4202
0.7-0.8	1739
0.8-0.85	192
0.85-0.9	19
0.9-0.95	5
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	0.9787	NPC144956
High Similarity	0.9574	NPC18509
High Similarity	0.94	NPC2766
High Similarity	0.9307	NPC235077
High Similarity	0.92	NPC44063
High Similarity	0.9043	NPC168027
High Similarity	0.9043	NPC185936
High Similarity	0.89	NPC311612
High Similarity	0.8835	NPC214644
High Similarity	0.883	NPC326627
High Similarity	0.883	NPC310010
High Similarity	0.8824	NPC185
High Similarity	0.88	NPC87351
High Similarity	0.8723	NPC328539
High Similarity	0.8673	NPC192428
High Similarity	0.8673	NPC49371
High Similarity	0.866	NPC111015
High Similarity	0.8627	NPC137657
High Similarity	0.86	NPC474720
High Similarity	0.86	NPC15390
High Similarity	0.8557	NPC233118
High Similarity	0.8544	NPC257353
High Similarity	0.8529	NPC111323
High Similarity	0.8529	NPC191892
High Similarity	0.8511	NPC327115
High Similarity	0.85	NPC114274
Intermediate Similarity	0.8485	NPC249954
Intermediate Similarity	0.8469	NPC196485
Intermediate Similarity	0.8469	NPC245972
Intermediate Similarity	0.8462	NPC83744
Intermediate Similarity	0.8454	NPC272746
Intermediate Similarity	0.8447	NPC235889
Intermediate Similarity	0.8438	NPC86319
Intermediate Similarity	0.8438	NPC474245
Intermediate Similarity	0.8438	NPC477943
Intermediate Similarity	0.8438	NPC76879
Intermediate Similarity	0.8438	NPC1015
Intermediate Similarity	0.8438	NPC31985
Intermediate Similarity	0.8438	NPC275740
Intermediate Similarity	0.8431	NPC477915
Intermediate Similarity	0.8431	NPC473424
Intermediate Similarity	0.8416	NPC154072
Intermediate Similarity	0.8411	NPC71348
Intermediate Similarity	0.84	NPC190554
Intermediate Similarity	0.8393	NPC313528
Intermediate Similarity	0.8384	NPC259286
Intermediate Similarity	0.8384	NPC472824
Intermediate Similarity	0.8384	NPC473170
Intermediate Similarity	0.8381	NPC329417
Intermediate Similarity	0.8367	NPC474807
Intermediate Similarity	0.8367	NPC475255
Intermediate Similarity	0.8365	NPC152695
Intermediate Similarity	0.8365	NPC476027
Intermediate Similarity	0.8365	NPC85829
Intermediate Similarity	0.8365	NPC48733
Intermediate Similarity	0.8365	NPC171137
Intermediate Similarity	0.8365	NPC202167
Intermediate Similarity	0.8365	NPC181265
Intermediate Similarity	0.8365	NPC97202
Intermediate Similarity	0.8365	NPC214264
Intermediate Similarity	0.8365	NPC302607
Intermediate Similarity	0.8365	NPC319077
Intermediate Similarity	0.8365	NPC150531
Intermediate Similarity	0.8365	NPC260268
Intermediate Similarity	0.8365	NPC296945
Intermediate Similarity	0.8365	NPC49958
Intermediate Similarity	0.8365	NPC50692
Intermediate Similarity	0.8351	NPC171441
Intermediate Similarity	0.835	NPC249187
Intermediate Similarity	0.835	NPC247957
Intermediate Similarity	0.835	NPC117185
Intermediate Similarity	0.8333	NPC73300
Intermediate Similarity	0.8333	NPC143767
Intermediate Similarity	0.8333	NPC108721
Intermediate Similarity	0.8333	NPC131470
Intermediate Similarity	0.8317	NPC147954
Intermediate Similarity	0.8316	NPC20688
Intermediate Similarity	0.83	NPC305483
Intermediate Similarity	0.83	NPC477853
Intermediate Similarity	0.83	NPC328162
Intermediate Similarity	0.83	NPC96859
Intermediate Similarity	0.8298	NPC237712
Intermediate Similarity	0.8298	NPC58841
Intermediate Similarity	0.8298	NPC321187
Intermediate Similarity	0.8298	NPC329043
Intermediate Similarity	0.8298	NPC161423
Intermediate Similarity	0.8298	NPC227064
Intermediate Similarity	0.8298	NPC144258
Intermediate Similarity	0.8286	NPC165873
Intermediate Similarity	0.8286	NPC58370
Intermediate Similarity	0.8286	NPC475060
Intermediate Similarity	0.8286	NPC220229
Intermediate Similarity	0.8286	NPC477916
Intermediate Similarity	0.8286	NPC43285
Intermediate Similarity	0.8283	NPC8993
Intermediate Similarity	0.8273	NPC471854
Intermediate Similarity	0.8269	NPC204833
Intermediate Similarity	0.8269	NPC209502
Intermediate Similarity	0.8265	NPC99380
Intermediate Similarity	0.8265	NPC472978
Intermediate Similarity	0.8265	NPC475806
Intermediate Similarity	0.8252	NPC22388
Intermediate Similarity	0.8247	NPC119416
Intermediate Similarity	0.8241	NPC100267
Intermediate Similarity	0.8241	NPC475524
Intermediate Similarity	0.8235	NPC83709
Intermediate Similarity	0.8229	NPC475740
Intermediate Similarity	0.8229	NPC58063
Intermediate Similarity	0.8224	NPC197428
Intermediate Similarity	0.8218	NPC108078
Intermediate Similarity	0.8211	NPC36350
Intermediate Similarity	0.8211	NPC470574
Intermediate Similarity	0.8208	NPC65941
Intermediate Similarity	0.8208	NPC217201
Intermediate Similarity	0.8208	NPC177064
Intermediate Similarity	0.82	NPC280725
Intermediate Similarity	0.82	NPC180950
Intermediate Similarity	0.82	NPC474602
Intermediate Similarity	0.82	NPC472932
Intermediate Similarity	0.82	NPC472485
Intermediate Similarity	0.8198	NPC257457
Intermediate Similarity	0.8198	NPC311554
Intermediate Similarity	0.8191	NPC64600
Intermediate Similarity	0.819	NPC60681
Intermediate Similarity	0.819	NPC149047
Intermediate Similarity	0.8182	NPC270958
Intermediate Similarity	0.8182	NPC69454
Intermediate Similarity	0.8182	NPC472930
Intermediate Similarity	0.8182	NPC470376
Intermediate Similarity	0.8182	NPC470375
Intermediate Similarity	0.8182	NPC12722
Intermediate Similarity	0.8165	NPC194100
Intermediate Similarity	0.8163	NPC85173
Intermediate Similarity	0.8163	NPC191684
Intermediate Similarity	0.8163	NPC129913
Intermediate Similarity	0.8163	NPC183283
Intermediate Similarity	0.8163	NPC320026
Intermediate Similarity	0.8163	NPC126993
Intermediate Similarity	0.8155	NPC302537
Intermediate Similarity	0.8155	NPC163372
Intermediate Similarity	0.8148	NPC43775
Intermediate Similarity	0.8148	NPC207689
Intermediate Similarity	0.8144	NPC471722
Intermediate Similarity	0.8144	NPC470417
Intermediate Similarity	0.8144	NPC471941
Intermediate Similarity	0.8144	NPC310752
Intermediate Similarity	0.8144	NPC292491
Intermediate Similarity	0.8144	NPC158778
Intermediate Similarity	0.8137	NPC191565
Intermediate Similarity	0.8137	NPC477854
Intermediate Similarity	0.8131	NPC470257
Intermediate Similarity	0.8131	NPC11710
Intermediate Similarity	0.8131	NPC241927
Intermediate Similarity	0.8131	NPC258543
Intermediate Similarity	0.8125	NPC94666
Intermediate Similarity	0.8125	NPC72133
Intermediate Similarity	0.8125	NPC31564
Intermediate Similarity	0.8125	NPC51014
Intermediate Similarity	0.8125	NPC474733
Intermediate Similarity	0.8125	NPC145879
Intermediate Similarity	0.8125	NPC474778
Intermediate Similarity	0.8125	NPC474732
Intermediate Similarity	0.8113	NPC475294
Intermediate Similarity	0.8105	NPC82902
Intermediate Similarity	0.8105	NPC214043
Intermediate Similarity	0.8105	NPC85774
Intermediate Similarity	0.81	NPC103527
Intermediate Similarity	0.81	NPC299100
Intermediate Similarity	0.81	NPC471207
Intermediate Similarity	0.81	NPC473172
Intermediate Similarity	0.81	NPC166906
Intermediate Similarity	0.8095	NPC75531
Intermediate Similarity	0.8095	NPC29705
Intermediate Similarity	0.8095	NPC72255
Intermediate Similarity	0.8095	NPC149124
Intermediate Similarity	0.8085	NPC193347
Intermediate Similarity	0.8081	NPC63748
Intermediate Similarity	0.8081	NPC155304
Intermediate Similarity	0.8081	NPC131872
Intermediate Similarity	0.8081	NPC473998
Intermediate Similarity	0.8077	NPC119601
Intermediate Similarity	0.8077	NPC185530
Intermediate Similarity	0.8077	NPC308726
Intermediate Similarity	0.8073	NPC207251
Intermediate Similarity	0.8061	NPC2983
Intermediate Similarity	0.8061	NPC473999
Intermediate Similarity	0.8061	NPC474704
Intermediate Similarity	0.8061	NPC472973
Intermediate Similarity	0.8061	NPC186688
Intermediate Similarity	0.8061	NPC309603
Intermediate Similarity	0.8061	NPC32830
Intermediate Similarity	0.8061	NPC475921
Intermediate Similarity	0.8058	NPC112167
Intermediate Similarity	0.8058	NPC110149
Intermediate Similarity	0.8041	NPC317590
Intermediate Similarity	0.8041	NPC174619
Intermediate Similarity	0.8041	NPC141292
Intermediate Similarity	0.8041	NPC90652
Intermediate Similarity	0.8041	NPC93778
Intermediate Similarity	0.8039	NPC43747

Drug Structure

NPD4633 OpenBabel08211705262D 30 33 0 0 1 0 0 0 0 0999 V2000 3.3759 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 1.9484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8440 1.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3760 2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 3.4101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5320 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.4611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3760 1.9484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8440 0.4872 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 2.5320 4.4200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -2.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 3.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -2.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 8 1 6 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 6 0 0 0 16 18 1 0 0 0 0 16 25 1 1 0 0 0 17 26 2 0 0 0 0 18 19 1 1 0 0 0 19 1 1 1 0 0 0 20 21 1 6 0 0 0 21 17 1 1 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 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	378.18
ALogP	-0.4908
MLogP	3.11
XLogP	0.739
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	94.83
RO5 Violation	0