NPASS drugs

Drug Information

Drug ID:	NPD4629
Drug Name:	Prednisone
Molecular Formula:	C21H26O5
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4629

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	133
0.1-0.2	759
0.2-0.3	3379
0.3-0.4	9055
0.4-0.5	7398
0.5-0.6	4761
0.6-0.7	3874
0.7-0.8	1387
0.8-0.85	116
0.85-0.9	25
0.9-0.95	2
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	0.9773	NPC233118
High Similarity	0.9432	NPC326627
High Similarity	0.9432	NPC310010
High Similarity	0.898	NPC185
High Similarity	0.8958	NPC87351
High Similarity	0.8947	NPC144956
High Similarity	0.8866	NPC311612
High Similarity	0.8864	NPC237712
High Similarity	0.8864	NPC144258
High Similarity	0.8791	NPC477943
High Similarity	0.875	NPC474720
High Similarity	0.8737	NPC18509
High Similarity	0.871	NPC474807
High Similarity	0.8673	NPC111323
High Similarity	0.8667	NPC327115
High Similarity	0.8652	NPC321187
High Similarity	0.8652	NPC161423
High Similarity	0.8652	NPC227064
High Similarity	0.8652	NPC329043
High Similarity	0.8652	NPC58841
High Similarity	0.8646	NPC147954
High Similarity	0.8636	NPC193347
High Similarity	0.8632	NPC49371
High Similarity	0.8587	NPC76879
High Similarity	0.8571	NPC93778
High Similarity	0.8556	NPC474218
High Similarity	0.8526	NPC472824
High Similarity	0.85	NPC257353
Intermediate Similarity	0.8495	NPC171441
Intermediate Similarity	0.8495	NPC129913
Intermediate Similarity	0.8495	NPC320026
Intermediate Similarity	0.8462	NPC94666
Intermediate Similarity	0.8444	NPC85774
Intermediate Similarity	0.8444	NPC214043
Intermediate Similarity	0.8444	NPC82902
Intermediate Similarity	0.8431	NPC214644
Intermediate Similarity	0.8416	NPC44063
Intermediate Similarity	0.8409	NPC472478
Intermediate Similarity	0.8404	NPC168027
Intermediate Similarity	0.8404	NPC185936
Intermediate Similarity	0.84	NPC137657
Intermediate Similarity	0.8387	NPC31985
Intermediate Similarity	0.8387	NPC2983
Intermediate Similarity	0.8387	NPC474245
Intermediate Similarity	0.8387	NPC1015
Intermediate Similarity	0.837	NPC472484
Intermediate Similarity	0.837	NPC90652
Intermediate Similarity	0.837	NPC58063
Intermediate Similarity	0.837	NPC317590
Intermediate Similarity	0.837	NPC472481
Intermediate Similarity	0.837	NPC136548
Intermediate Similarity	0.837	NPC472482
Intermediate Similarity	0.8352	NPC469948
Intermediate Similarity	0.8351	NPC473161
Intermediate Similarity	0.8315	NPC6434
Intermediate Similarity	0.83	NPC249187
Intermediate Similarity	0.83	NPC247957
Intermediate Similarity	0.828	NPC470417
Intermediate Similarity	0.8261	NPC474732
Intermediate Similarity	0.8261	NPC51014
Intermediate Similarity	0.8261	NPC474733
Intermediate Similarity	0.8261	NPC474778
Intermediate Similarity	0.8261	NPC469994
Intermediate Similarity	0.8261	NPC31564
Intermediate Similarity	0.8261	NPC145879
Intermediate Similarity	0.8261	NPC20688
Intermediate Similarity	0.8252	NPC2766
Intermediate Similarity	0.8247	NPC473164
Intermediate Similarity	0.8247	NPC192428
Intermediate Similarity	0.8242	NPC473246
Intermediate Similarity	0.8235	NPC58370
Intermediate Similarity	0.8235	NPC165873
Intermediate Similarity	0.8235	NPC43285
Intermediate Similarity	0.8229	NPC245972
Intermediate Similarity	0.8229	NPC196485
Intermediate Similarity	0.8229	NPC8993
Intermediate Similarity	0.8229	NPC111015
Intermediate Similarity	0.8222	NPC103486
Intermediate Similarity	0.8218	NPC235889
Intermediate Similarity	0.8211	NPC475806
Intermediate Similarity	0.8211	NPC272746
Intermediate Similarity	0.8211	NPC154101
Intermediate Similarity	0.8211	NPC19114
Intermediate Similarity	0.8191	NPC472475
Intermediate Similarity	0.8191	NPC262043
Intermediate Similarity	0.8191	NPC119416
Intermediate Similarity	0.8191	NPC472477
Intermediate Similarity	0.819	NPC475524
Intermediate Similarity	0.819	NPC100267
Intermediate Similarity	0.8182	NPC154072
Intermediate Similarity	0.8173	NPC235077
Intermediate Similarity	0.8172	NPC99909
Intermediate Similarity	0.8172	NPC475740
Intermediate Similarity	0.8163	NPC107243
Intermediate Similarity	0.8163	NPC57416
Intermediate Similarity	0.8152	NPC29447
Intermediate Similarity	0.8144	NPC472932
Intermediate Similarity	0.8137	NPC181265
Intermediate Similarity	0.8125	NPC474736
Intermediate Similarity	0.8125	NPC250575
Intermediate Similarity	0.8119	NPC117185
Intermediate Similarity	0.8119	NPC239716
Intermediate Similarity	0.8119	NPC191892
Intermediate Similarity	0.809	NPC472490
Intermediate Similarity	0.8085	NPC471941
Intermediate Similarity	0.8085	NPC328539
Intermediate Similarity	0.8085	NPC472483
Intermediate Similarity	0.8085	NPC328313
Intermediate Similarity	0.8081	NPC191565
Intermediate Similarity	0.8077	NPC241927
Intermediate Similarity	0.8077	NPC470257
Intermediate Similarity	0.8077	NPC304495
Intermediate Similarity	0.8077	NPC258543
Intermediate Similarity	0.8065	NPC475022
Intermediate Similarity	0.8065	NPC222613
Intermediate Similarity	0.8065	NPC118648
Intermediate Similarity	0.8061	NPC456
Intermediate Similarity	0.8061	NPC472941
Intermediate Similarity	0.8043	NPC472265
Intermediate Similarity	0.8043	NPC33913
Intermediate Similarity	0.8043	NPC59453
Intermediate Similarity	0.8043	NPC472480
Intermediate Similarity	0.8043	NPC221758
Intermediate Similarity	0.8041	NPC473172
Intermediate Similarity	0.8039	NPC72255
Intermediate Similarity	0.8022	NPC151519
Intermediate Similarity	0.8021	NPC131872
Intermediate Similarity	0.8021	NPC473998
Intermediate Similarity	0.802	NPC477915
Intermediate Similarity	0.8019	NPC221144
Intermediate Similarity	0.8	NPC287833
Intermediate Similarity	0.8	NPC2482
Intermediate Similarity	0.8	NPC32830
Intermediate Similarity	0.8	NPC305039
Intermediate Similarity	0.8	NPC215029
Intermediate Similarity	0.8	NPC54689
Intermediate Similarity	0.8	NPC473999
Intermediate Similarity	0.8	NPC184663
Intermediate Similarity	0.8	NPC26959
Intermediate Similarity	0.8	NPC186688
Intermediate Similarity	0.8	NPC476733
Intermediate Similarity	0.8	NPC268406
Intermediate Similarity	0.8	NPC309603
Intermediate Similarity	0.8	NPC476809
Intermediate Similarity	0.7981	NPC472825
Intermediate Similarity	0.798	NPC108078
Intermediate Similarity	0.798	NPC43747
Intermediate Similarity	0.7979	NPC96496
Intermediate Similarity	0.7979	NPC136948
Intermediate Similarity	0.7978	NPC82635
Intermediate Similarity	0.7963	NPC148458
Intermediate Similarity	0.7961	NPC196528
Intermediate Similarity	0.7959	NPC280725
Intermediate Similarity	0.7959	NPC469599
Intermediate Similarity	0.7959	NPC241156
Intermediate Similarity	0.7959	NPC271195
Intermediate Similarity	0.7959	NPC472485
Intermediate Similarity	0.7959	NPC180950
Intermediate Similarity	0.7957	NPC471224
Intermediate Similarity	0.7957	NPC470574
Intermediate Similarity	0.7957	NPC472940
Intermediate Similarity	0.7957	NPC6185
Intermediate Similarity	0.7957	NPC472931
Intermediate Similarity	0.7957	NPC241512
Intermediate Similarity	0.7938	NPC472942
Intermediate Similarity	0.7938	NPC152897
Intermediate Similarity	0.7938	NPC470376
Intermediate Similarity	0.7938	NPC472930
Intermediate Similarity	0.7938	NPC475255
Intermediate Similarity	0.7938	NPC66429
Intermediate Similarity	0.7938	NPC470375
Intermediate Similarity	0.7938	NPC243866
Intermediate Similarity	0.7938	NPC12722
Intermediate Similarity	0.7938	NPC134826
Intermediate Similarity	0.7935	NPC477852
Intermediate Similarity	0.7935	NPC62214
Intermediate Similarity	0.7925	NPC43775
Intermediate Similarity	0.7925	NPC231589
Intermediate Similarity	0.7925	NPC214797
Intermediate Similarity	0.7925	NPC118860
Intermediate Similarity	0.7925	NPC207689
Intermediate Similarity	0.7917	NPC191684
Intermediate Similarity	0.7917	NPC472476
Intermediate Similarity	0.7917	NPC126993
Intermediate Similarity	0.7917	NPC85173
Intermediate Similarity	0.7917	NPC48010
Intermediate Similarity	0.7912	NPC116797
Intermediate Similarity	0.7912	NPC121984
Intermediate Similarity	0.7912	NPC55869
Intermediate Similarity	0.79	NPC166745
Intermediate Similarity	0.79	NPC114274
Intermediate Similarity	0.79	NPC235464
Intermediate Similarity	0.79	NPC197386
Intermediate Similarity	0.79	NPC103051
Intermediate Similarity	0.7895	NPC310752
Intermediate Similarity	0.7895	NPC44181
Intermediate Similarity	0.7895	NPC292491
Intermediate Similarity	0.7895	NPC471722
Intermediate Similarity	0.7895	NPC474677
Intermediate Similarity	0.789	NPC471854

Drug Structure

NPD4629 OpenBabel08211705262D 28 31 0 0 1 0 0 0 0 0999 V2000 -3.3703 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 -2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -1.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8426 -1.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5277 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -1.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3703 -1.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8426 -0.4864 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 -1.1257 2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -3.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 0.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 2.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 23 2 0 0 0 0 14 4 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 1 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 25 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 26 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001041
DrugBank	DB00635
ChEMBL	CHEMBL635
IUPHAR/BPS	7096
PharmaGKB	PA451100
KEGG Drug	D00473
PubChem CID	5865
ChEBI	8382
CAS Number	53-03-2

Drug Properties

Molecular Weight	358.18
ALogP	-0.7488
MLogP	3.22
XLogP	0.608
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	91.67
RO5 Violation	0