NPASS drugs

Drug Information

Drug ID:	NPD4696
Drug Name:	Prednisolone
Molecular Formula:	C21H28O5
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	OIGNJSKKLXVSLS-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4696

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	142
0.1-0.2	817
0.2-0.3	3095
0.3-0.4	6593
0.4-0.5	9159
0.5-0.6	4502
0.6-0.7	4167
0.7-0.8	2092
0.8-0.85	251
0.85-0.9	60
0.9-0.95	10
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	1.0	NPC144956
High Similarity	0.9783	NPC18509
High Similarity	0.9388	NPC44063
High Similarity	0.9239	NPC185936
High Similarity	0.9239	NPC168027
High Similarity	0.92	NPC2766
High Similarity	0.9109	NPC235077
High Similarity	0.9082	NPC311612
High Similarity	0.9022	NPC310010
High Similarity	0.9022	NPC326627
High Similarity	0.901	NPC214644
High Similarity	0.9	NPC185
High Similarity	0.898	NPC87351
High Similarity	0.8913	NPC328539
High Similarity	0.8854	NPC49371
High Similarity	0.8854	NPC192428
High Similarity	0.8842	NPC111015
High Similarity	0.88	NPC137657
High Similarity	0.8776	NPC474720
High Similarity	0.8776	NPC15390
High Similarity	0.8737	NPC233118
High Similarity	0.8713	NPC257353
High Similarity	0.87	NPC191892
High Similarity	0.87	NPC111323
High Similarity	0.8696	NPC327115
High Similarity	0.8673	NPC114274
High Similarity	0.866	NPC249954
High Similarity	0.8646	NPC245972
High Similarity	0.8646	NPC196485
High Similarity	0.8632	NPC272746
High Similarity	0.8627	NPC83744
High Similarity	0.8617	NPC31985
High Similarity	0.8617	NPC76879
High Similarity	0.8617	NPC477943
High Similarity	0.8617	NPC474245
High Similarity	0.8617	NPC1015
High Similarity	0.8617	NPC86319
High Similarity	0.8617	NPC275740
High Similarity	0.8614	NPC235889
High Similarity	0.86	NPC473424
High Similarity	0.86	NPC477915
High Similarity	0.8586	NPC154072
High Similarity	0.8571	NPC190554
High Similarity	0.8571	NPC71348
High Similarity	0.8557	NPC259286
High Similarity	0.8557	NPC472824
High Similarity	0.8557	NPC473170
High Similarity	0.8544	NPC329417
High Similarity	0.8542	NPC474807
High Similarity	0.8542	NPC475255
High Similarity	0.8529	NPC214264
High Similarity	0.8529	NPC171137
High Similarity	0.8529	NPC152695
High Similarity	0.8529	NPC97202
High Similarity	0.8529	NPC85829
High Similarity	0.8529	NPC48733
High Similarity	0.8529	NPC260268
High Similarity	0.8529	NPC319077
High Similarity	0.8529	NPC476027
High Similarity	0.8529	NPC50692
High Similarity	0.8529	NPC49958
High Similarity	0.8529	NPC296945
High Similarity	0.8529	NPC302607
High Similarity	0.8529	NPC202167
High Similarity	0.8529	NPC181265
High Similarity	0.8529	NPC150531
High Similarity	0.8526	NPC171441
High Similarity	0.8515	NPC247957
High Similarity	0.8515	NPC117185
High Similarity	0.8515	NPC249187
High Similarity	0.8511	NPC143767
High Similarity	0.8511	NPC131470
Intermediate Similarity	0.8495	NPC20688
Intermediate Similarity	0.8491	NPC73300
Intermediate Similarity	0.8491	NPC108721
Intermediate Similarity	0.8485	NPC147954
Intermediate Similarity	0.8478	NPC237712
Intermediate Similarity	0.8478	NPC329043
Intermediate Similarity	0.8478	NPC321187
Intermediate Similarity	0.8478	NPC144258
Intermediate Similarity	0.8478	NPC161423
Intermediate Similarity	0.8478	NPC227064
Intermediate Similarity	0.8478	NPC58841
Intermediate Similarity	0.8469	NPC477853
Intermediate Similarity	0.8469	NPC96859
Intermediate Similarity	0.8469	NPC328162
Intermediate Similarity	0.8469	NPC305483
Intermediate Similarity	0.8454	NPC8993
Intermediate Similarity	0.8447	NPC220229
Intermediate Similarity	0.8447	NPC475060
Intermediate Similarity	0.8447	NPC43285
Intermediate Similarity	0.8447	NPC165873
Intermediate Similarity	0.8447	NPC477916
Intermediate Similarity	0.8447	NPC58370
Intermediate Similarity	0.8438	NPC99380
Intermediate Similarity	0.8438	NPC472978
Intermediate Similarity	0.8438	NPC475806
Intermediate Similarity	0.8431	NPC204833
Intermediate Similarity	0.8431	NPC209502
Intermediate Similarity	0.8426	NPC471854
Intermediate Similarity	0.8421	NPC119416
Intermediate Similarity	0.8416	NPC22388
Intermediate Similarity	0.8404	NPC475740
Intermediate Similarity	0.8404	NPC58063
Intermediate Similarity	0.84	NPC83709
Intermediate Similarity	0.8396	NPC100267
Intermediate Similarity	0.8396	NPC475524
Intermediate Similarity	0.8387	NPC36350
Intermediate Similarity	0.8387	NPC470574
Intermediate Similarity	0.8384	NPC108078
Intermediate Similarity	0.8381	NPC197428
Intermediate Similarity	0.837	NPC64600
Intermediate Similarity	0.8367	NPC280725
Intermediate Similarity	0.8367	NPC472932
Intermediate Similarity	0.8367	NPC180950
Intermediate Similarity	0.8367	NPC474602
Intermediate Similarity	0.8367	NPC472485
Intermediate Similarity	0.8365	NPC65941
Intermediate Similarity	0.8365	NPC177064
Intermediate Similarity	0.8365	NPC217201
Intermediate Similarity	0.8351	NPC470375
Intermediate Similarity	0.8351	NPC472930
Intermediate Similarity	0.8351	NPC12722
Intermediate Similarity	0.8351	NPC470376
Intermediate Similarity	0.8351	NPC69454
Intermediate Similarity	0.835	NPC149047
Intermediate Similarity	0.835	NPC60681
Intermediate Similarity	0.8349	NPC257457
Intermediate Similarity	0.8349	NPC311554
Intermediate Similarity	0.8333	NPC191684
Intermediate Similarity	0.8333	NPC129913
Intermediate Similarity	0.8333	NPC183283
Intermediate Similarity	0.8333	NPC85173
Intermediate Similarity	0.8333	NPC126993
Intermediate Similarity	0.8333	NPC320026
Intermediate Similarity	0.8333	NPC270958
Intermediate Similarity	0.8318	NPC194100
Intermediate Similarity	0.8317	NPC163372
Intermediate Similarity	0.8317	NPC302537
Intermediate Similarity	0.8316	NPC471722
Intermediate Similarity	0.8316	NPC471941
Intermediate Similarity	0.8316	NPC470417
Intermediate Similarity	0.8316	NPC292491
Intermediate Similarity	0.8316	NPC158778
Intermediate Similarity	0.8316	NPC310752
Intermediate Similarity	0.8302	NPC43775
Intermediate Similarity	0.8302	NPC207689
Intermediate Similarity	0.83	NPC191565
Intermediate Similarity	0.83	NPC477854
Intermediate Similarity	0.8298	NPC145879
Intermediate Similarity	0.8298	NPC51014
Intermediate Similarity	0.8298	NPC72133
Intermediate Similarity	0.8298	NPC474778
Intermediate Similarity	0.8298	NPC31564
Intermediate Similarity	0.8298	NPC474732
Intermediate Similarity	0.8298	NPC474733
Intermediate Similarity	0.8298	NPC94666
Intermediate Similarity	0.8286	NPC11710
Intermediate Similarity	0.8286	NPC241927
Intermediate Similarity	0.8286	NPC258543
Intermediate Similarity	0.8286	NPC470257
Intermediate Similarity	0.828	NPC82902
Intermediate Similarity	0.828	NPC85774
Intermediate Similarity	0.828	NPC214043
Intermediate Similarity	0.8269	NPC475294
Intermediate Similarity	0.8265	NPC299100
Intermediate Similarity	0.8265	NPC471207
Intermediate Similarity	0.8265	NPC473172
Intermediate Similarity	0.8265	NPC166906
Intermediate Similarity	0.8265	NPC103527
Intermediate Similarity	0.8261	NPC193347
Intermediate Similarity	0.8252	NPC72255
Intermediate Similarity	0.8252	NPC149124
Intermediate Similarity	0.8252	NPC75531
Intermediate Similarity	0.8252	NPC29705
Intermediate Similarity	0.8247	NPC131872
Intermediate Similarity	0.8247	NPC63748
Intermediate Similarity	0.8247	NPC155304
Intermediate Similarity	0.8247	NPC473998
Intermediate Similarity	0.8235	NPC185530
Intermediate Similarity	0.8235	NPC119601
Intermediate Similarity	0.8235	NPC308726
Intermediate Similarity	0.8229	NPC186688
Intermediate Similarity	0.8229	NPC309603
Intermediate Similarity	0.8229	NPC472973
Intermediate Similarity	0.8229	NPC473999
Intermediate Similarity	0.8229	NPC32830
Intermediate Similarity	0.8229	NPC2983
Intermediate Similarity	0.8229	NPC474704
Intermediate Similarity	0.8229	NPC475921
Intermediate Similarity	0.8224	NPC207251
Intermediate Similarity	0.8218	NPC112167
Intermediate Similarity	0.8218	NPC110149
Intermediate Similarity	0.8214	NPC313528
Intermediate Similarity	0.8211	NPC174619
Intermediate Similarity	0.8211	NPC141292
Intermediate Similarity	0.8211	NPC93778
Intermediate Similarity	0.8211	NPC90652
Intermediate Similarity	0.8211	NPC317590
Intermediate Similarity	0.82	NPC43747

Drug Structure

NPD4696 OpenBabel08211705262D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.3770 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -2.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -1.9490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8443 -1.4616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5327 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -1.4616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3770 -1.9490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8443 -0.4874 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 -1.1279 2.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -3.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 0.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 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 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 1 1 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 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000419; DIB011425
DrugBank	DB00860
ChEMBL	CHEMBL131
IUPHAR/BPS	2866
PharmaGKB	PA451096
KEGG Drug	D00472
PubChem CID	5755
ChEBI	8378
CAS Number	50-24-8

Drug Properties

Molecular Weight	360.19
ALogP	-0.8577
MLogP	3.22
XLogP	1.021
HDA	5
HBD	3
Rotatable Bonds	7
TPSA	94.83
RO5 Violation	0