NPASS drugs

Drug Information

Drug ID:	NPD4755
Drug Name:	Hydrocortisone
Molecular Formula:	C21H30O5
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)CC[C@]12C
Standard InCHI:	InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	JYGXADMDTFJGBT-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4755

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	140
0.1-0.2	855
0.2-0.3	3241
0.3-0.4	6940
0.4-0.5	8880
0.5-0.6	4199
0.6-0.7	4048
0.7-0.8	2242
0.8-0.85	244
0.85-0.9	89
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	NPC18509
High Similarity	0.9783	NPC144956
High Similarity	0.9444	NPC168027
High Similarity	0.9444	NPC185936
High Similarity	0.9222	NPC310010
High Similarity	0.9222	NPC326627
High Similarity	0.9184	NPC44063
High Similarity	0.9111	NPC328539
High Similarity	0.9043	NPC49371
High Similarity	0.9043	NPC192428
High Similarity	0.9032	NPC111015
High Similarity	0.9	NPC2766
High Similarity	0.8958	NPC15390
High Similarity	0.8925	NPC233118
High Similarity	0.8911	NPC235077
High Similarity	0.8889	NPC327115
High Similarity	0.8878	NPC191892
High Similarity	0.8878	NPC311612
High Similarity	0.883	NPC245972
High Similarity	0.883	NPC196485
High Similarity	0.8812	NPC214644
High Similarity	0.8804	NPC31985
High Similarity	0.8804	NPC86319
High Similarity	0.8804	NPC474245
High Similarity	0.8804	NPC1015
High Similarity	0.8804	NPC275740
High Similarity	0.8804	NPC477943
High Similarity	0.8804	NPC76879
High Similarity	0.88	NPC83744
High Similarity	0.88	NPC185
High Similarity	0.8788	NPC137657
High Similarity	0.8776	NPC87351
High Similarity	0.8776	NPC477915
High Similarity	0.8763	NPC474720
High Similarity	0.8763	NPC154072
High Similarity	0.875	NPC190554
High Similarity	0.8737	NPC473170
High Similarity	0.8723	NPC475255
High Similarity	0.8713	NPC329417
High Similarity	0.871	NPC171441
High Similarity	0.87	NPC296945
High Similarity	0.87	NPC85829
High Similarity	0.87	NPC260268
High Similarity	0.87	NPC150531
High Similarity	0.87	NPC49958
High Similarity	0.87	NPC257353
High Similarity	0.87	NPC302607
High Similarity	0.87	NPC152695
High Similarity	0.87	NPC476027
High Similarity	0.87	NPC97202
High Similarity	0.87	NPC214264
High Similarity	0.87	NPC171137
High Similarity	0.87	NPC48733
High Similarity	0.87	NPC319077
High Similarity	0.87	NPC50692
High Similarity	0.87	NPC202167
High Similarity	0.8696	NPC131470
High Similarity	0.8696	NPC143767
High Similarity	0.8687	NPC117185
High Similarity	0.8681	NPC20688
High Similarity	0.8667	NPC329043
High Similarity	0.8667	NPC58841
High Similarity	0.8667	NPC237712
High Similarity	0.8667	NPC321187
High Similarity	0.8667	NPC144258
High Similarity	0.8667	NPC161423
High Similarity	0.8667	NPC227064
High Similarity	0.8654	NPC108721
High Similarity	0.8654	NPC73300
High Similarity	0.8646	NPC96859
High Similarity	0.8646	NPC328162
High Similarity	0.8646	NPC249954
High Similarity	0.8646	NPC305483
High Similarity	0.8614	NPC220229
High Similarity	0.8614	NPC165873
High Similarity	0.8614	NPC475060
High Similarity	0.8614	NPC477916
High Similarity	0.86	NPC209502
High Similarity	0.86	NPC204833
High Similarity	0.8587	NPC475740
High Similarity	0.8586	NPC22388
High Similarity	0.8586	NPC473424
High Similarity	0.8571	NPC36350
High Similarity	0.8571	NPC83709
High Similarity	0.8571	NPC470574
High Similarity	0.8556	NPC64600
High Similarity	0.8542	NPC472485
High Similarity	0.8542	NPC472932
High Similarity	0.8542	NPC259286
High Similarity	0.8529	NPC217201
High Similarity	0.8526	NPC12722
High Similarity	0.8526	NPC470375
High Similarity	0.8526	NPC472930
High Similarity	0.8526	NPC470376
High Similarity	0.8526	NPC69454
High Similarity	0.8515	NPC149047
High Similarity	0.8515	NPC60681
High Similarity	0.8511	NPC183283
High Similarity	0.85	NPC111323
High Similarity	0.85	NPC249187
High Similarity	0.85	NPC247957
Intermediate Similarity	0.8495	NPC470417
Intermediate Similarity	0.8495	NPC471722
Intermediate Similarity	0.8495	NPC471941
Intermediate Similarity	0.8485	NPC163372
Intermediate Similarity	0.8485	NPC302537
Intermediate Similarity	0.8478	NPC51014
Intermediate Similarity	0.8478	NPC474732
Intermediate Similarity	0.8478	NPC474778
Intermediate Similarity	0.8478	NPC31564
Intermediate Similarity	0.8478	NPC145879
Intermediate Similarity	0.8478	NPC474733
Intermediate Similarity	0.8478	NPC72133
Intermediate Similarity	0.8476	NPC194100
Intermediate Similarity	0.8469	NPC147954
Intermediate Similarity	0.8469	NPC114274
Intermediate Similarity	0.8462	NPC82902
Intermediate Similarity	0.8462	NPC85774
Intermediate Similarity	0.8462	NPC43775
Intermediate Similarity	0.8462	NPC214043
Intermediate Similarity	0.8454	NPC477853
Intermediate Similarity	0.8447	NPC11710
Intermediate Similarity	0.8444	NPC193347
Intermediate Similarity	0.8438	NPC166906
Intermediate Similarity	0.8438	NPC8993
Intermediate Similarity	0.8431	NPC43285
Intermediate Similarity	0.8431	NPC58370
Intermediate Similarity	0.8421	NPC472978
Intermediate Similarity	0.8421	NPC99380
Intermediate Similarity	0.8421	NPC475806
Intermediate Similarity	0.8421	NPC155304
Intermediate Similarity	0.8421	NPC473998
Intermediate Similarity	0.8421	NPC272746
Intermediate Similarity	0.8421	NPC63748
Intermediate Similarity	0.8416	NPC235889
Intermediate Similarity	0.8416	NPC149124
Intermediate Similarity	0.8416	NPC72255
Intermediate Similarity	0.8416	NPC75531
Intermediate Similarity	0.8404	NPC474704
Intermediate Similarity	0.8404	NPC119416
Intermediate Similarity	0.8404	NPC309603
Intermediate Similarity	0.8404	NPC475921
Intermediate Similarity	0.8404	NPC32830
Intermediate Similarity	0.8404	NPC473999
Intermediate Similarity	0.8404	NPC186688
Intermediate Similarity	0.84	NPC119601
Intermediate Similarity	0.84	NPC308726
Intermediate Similarity	0.84	NPC185530
Intermediate Similarity	0.8387	NPC58063
Intermediate Similarity	0.8387	NPC90652
Intermediate Similarity	0.8387	NPC317590
Intermediate Similarity	0.8384	NPC110149
Intermediate Similarity	0.8381	NPC71348
Intermediate Similarity	0.8381	NPC207251
Intermediate Similarity	0.837	NPC474218
Intermediate Similarity	0.837	NPC197823
Intermediate Similarity	0.837	NPC469948
Intermediate Similarity	0.8367	NPC43747
Intermediate Similarity	0.8351	NPC317586
Intermediate Similarity	0.8351	NPC271195
Intermediate Similarity	0.8351	NPC470016
Intermediate Similarity	0.8351	NPC280725
Intermediate Similarity	0.8351	NPC472824
Intermediate Similarity	0.835	NPC94529
Intermediate Similarity	0.835	NPC65941
Intermediate Similarity	0.835	NPC177064
Intermediate Similarity	0.8333	NPC196528
Intermediate Similarity	0.8333	NPC109414
Intermediate Similarity	0.8333	NPC474807
Intermediate Similarity	0.8333	NPC181265
Intermediate Similarity	0.8317	NPC26478
Intermediate Similarity	0.8316	NPC129913
Intermediate Similarity	0.8316	NPC128672
Intermediate Similarity	0.8316	NPC134321
Intermediate Similarity	0.8316	NPC85173
Intermediate Similarity	0.8316	NPC48010
Intermediate Similarity	0.8316	NPC126993
Intermediate Similarity	0.8316	NPC320026
Intermediate Similarity	0.8316	NPC191684
Intermediate Similarity	0.8302	NPC317210
Intermediate Similarity	0.8298	NPC53911
Intermediate Similarity	0.8298	NPC292491
Intermediate Similarity	0.8298	NPC328313
Intermediate Similarity	0.8298	NPC193360
Intermediate Similarity	0.8298	NPC310752
Intermediate Similarity	0.8286	NPC207689
Intermediate Similarity	0.8283	NPC477854
Intermediate Similarity	0.8283	NPC191565
Intermediate Similarity	0.828	NPC94666
Intermediate Similarity	0.828	NPC469994
Intermediate Similarity	0.8269	NPC470257
Intermediate Similarity	0.8265	NPC173272
Intermediate Similarity	0.8265	NPC95565
Intermediate Similarity	0.8261	NPC221758
Intermediate Similarity	0.8261	NPC59453
Intermediate Similarity	0.8261	NPC473246
Intermediate Similarity	0.8252	NPC220974
Intermediate Similarity	0.8252	NPC144459
Intermediate Similarity	0.8247	NPC103527
Intermediate Similarity	0.8247	NPC473172

Drug Structure

NPD4755 OpenBabel08211705272D 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 1 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	DAP000718
DrugBank	DB00741
ChEMBL	CHEMBL389621
IUPHAR/BPS	2868
PharmaGKB	PA449905
KEGG Drug	D00088
PubChem CID	5754
ChEBI	17650
CAS Number	50-23-7

Drug Properties

Molecular Weight	362.21
ALogP	-1.1216
MLogP	3.22
XLogP	0.553
HDA	5
HBD	3
Rotatable Bonds	7
TPSA	94.83
RO5 Violation	0