NPASS drugs

Drug Information

Drug ID:	NPD4768
Drug Name:	Hydrocortisone Phosphoric Acid
Molecular Formula:	C21H31O8P
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O)C)C
Standard InCHI:	InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	BGSOJVFOEQLVMH-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4768

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	152
0.1-0.2	950
0.2-0.3	3671
0.3-0.4	8025
0.4-0.5	8409
0.5-0.6	4297
0.6-0.7	4217
0.7-0.8	1084
0.8-0.85	78
0.85-0.9	5
0.9-0.95	2
0.95-1	0

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	0.9278	NPC18509
High Similarity	0.9091	NPC144956
High Similarity	0.8763	NPC185936
High Similarity	0.8763	NPC168027
High Similarity	0.8571	NPC44063
High Similarity	0.8557	NPC326627
High Similarity	0.8557	NPC310010
Intermediate Similarity	0.8454	NPC328539
Intermediate Similarity	0.8416	NPC49371
Intermediate Similarity	0.8416	NPC192428
Intermediate Similarity	0.8411	NPC2766
Intermediate Similarity	0.84	NPC111015
Intermediate Similarity	0.835	NPC15390
Intermediate Similarity	0.8333	NPC235077
Intermediate Similarity	0.83	NPC233118
Intermediate Similarity	0.8286	NPC311612
Intermediate Similarity	0.8286	NPC191892
Intermediate Similarity	0.8286	NPC117185
Intermediate Similarity	0.8273	NPC73300
Intermediate Similarity	0.8273	NPC108721
Intermediate Similarity	0.8247	NPC327115
Intermediate Similarity	0.8241	NPC214644
Intermediate Similarity	0.8224	NPC165873
Intermediate Similarity	0.8224	NPC185
Intermediate Similarity	0.8224	NPC83744
Intermediate Similarity	0.8218	NPC196485
Intermediate Similarity	0.8218	NPC245972
Intermediate Similarity	0.8208	NPC137657
Intermediate Similarity	0.819	NPC87351
Intermediate Similarity	0.819	NPC477915
Intermediate Similarity	0.8182	NPC76879
Intermediate Similarity	0.8182	NPC477943
Intermediate Similarity	0.8182	NPC474245
Intermediate Similarity	0.8182	NPC86319
Intermediate Similarity	0.8182	NPC1015
Intermediate Similarity	0.8182	NPC275740
Intermediate Similarity	0.8182	NPC31985
Intermediate Similarity	0.8173	NPC154072
Intermediate Similarity	0.8173	NPC474720
Intermediate Similarity	0.8155	NPC190554
Intermediate Similarity	0.8148	NPC329417
Intermediate Similarity	0.8137	NPC473170
Intermediate Similarity	0.8131	NPC260268
Intermediate Similarity	0.8131	NPC49958
Intermediate Similarity	0.8131	NPC214264
Intermediate Similarity	0.8131	NPC48733
Intermediate Similarity	0.8131	NPC302607
Intermediate Similarity	0.8131	NPC296945
Intermediate Similarity	0.8131	NPC150531
Intermediate Similarity	0.8131	NPC476027
Intermediate Similarity	0.8131	NPC202167
Intermediate Similarity	0.8131	NPC171137
Intermediate Similarity	0.8131	NPC152695
Intermediate Similarity	0.8131	NPC50692
Intermediate Similarity	0.8131	NPC85829
Intermediate Similarity	0.8131	NPC319077
Intermediate Similarity	0.8131	NPC257353
Intermediate Similarity	0.8131	NPC97202
Intermediate Similarity	0.8119	NPC475255
Intermediate Similarity	0.81	NPC171441
Intermediate Similarity	0.8081	NPC131470
Intermediate Similarity	0.8081	NPC143767
Intermediate Similarity	0.8073	NPC11710
Intermediate Similarity	0.8061	NPC20688
Intermediate Similarity	0.8058	NPC96859
Intermediate Similarity	0.8058	NPC305483
Intermediate Similarity	0.8058	NPC249954
Intermediate Similarity	0.8058	NPC328162
Intermediate Similarity	0.8056	NPC58370
Intermediate Similarity	0.8056	NPC475060
Intermediate Similarity	0.8056	NPC43285
Intermediate Similarity	0.8056	NPC477916
Intermediate Similarity	0.8056	NPC220229
Intermediate Similarity	0.8041	NPC237712
Intermediate Similarity	0.8041	NPC329043
Intermediate Similarity	0.8041	NPC321187
Intermediate Similarity	0.8041	NPC144258
Intermediate Similarity	0.8041	NPC58841
Intermediate Similarity	0.8041	NPC161423
Intermediate Similarity	0.8041	NPC227064
Intermediate Similarity	0.8037	NPC204833
Intermediate Similarity	0.8037	NPC209502
Intermediate Similarity	0.8019	NPC22388
Intermediate Similarity	0.8019	NPC473424
Intermediate Similarity	0.8	NPC83709
Intermediate Similarity	0.7982	NPC217201
Intermediate Similarity	0.798	NPC475740
Intermediate Similarity	0.7963	NPC196528
Intermediate Similarity	0.7963	NPC60681
Intermediate Similarity	0.7963	NPC149047
Intermediate Similarity	0.7961	NPC472485
Intermediate Similarity	0.7961	NPC259286
Intermediate Similarity	0.7961	NPC472932
Intermediate Similarity	0.7959	NPC470574
Intermediate Similarity	0.7959	NPC36350
Intermediate Similarity	0.7946	NPC194100
Intermediate Similarity	0.7944	NPC249187
Intermediate Similarity	0.7944	NPC247957
Intermediate Similarity	0.7944	NPC111323
Intermediate Similarity	0.7941	NPC69454
Intermediate Similarity	0.7941	NPC12722
Intermediate Similarity	0.7941	NPC470375
Intermediate Similarity	0.7941	NPC470376
Intermediate Similarity	0.7941	NPC472930
Intermediate Similarity	0.7938	NPC64600
Intermediate Similarity	0.7928	NPC43775
Intermediate Similarity	0.7925	NPC163372
Intermediate Similarity	0.7925	NPC302537
Intermediate Similarity	0.7921	NPC183283
Intermediate Similarity	0.7909	NPC470257
Intermediate Similarity	0.7905	NPC147954
Intermediate Similarity	0.7905	NPC114274
Intermediate Similarity	0.79	NPC470417
Intermediate Similarity	0.79	NPC471722
Intermediate Similarity	0.79	NPC471941
Intermediate Similarity	0.7895	NPC471854
Intermediate Similarity	0.7885	NPC477853
Intermediate Similarity	0.7879	NPC474733
Intermediate Similarity	0.7879	NPC51014
Intermediate Similarity	0.7879	NPC145879
Intermediate Similarity	0.7879	NPC31564
Intermediate Similarity	0.7879	NPC474732
Intermediate Similarity	0.7879	NPC474778
Intermediate Similarity	0.7879	NPC72133
Intermediate Similarity	0.787	NPC75531
Intermediate Similarity	0.787	NPC235889
Intermediate Similarity	0.787	NPC149124
Intermediate Similarity	0.787	NPC72255
Intermediate Similarity	0.7864	NPC166906
Intermediate Similarity	0.7864	NPC8993
Intermediate Similarity	0.7857	NPC82902
Intermediate Similarity	0.7857	NPC100267
Intermediate Similarity	0.7857	NPC280782
Intermediate Similarity	0.7857	NPC207251
Intermediate Similarity	0.7857	NPC85774
Intermediate Similarity	0.7857	NPC475524
Intermediate Similarity	0.7857	NPC214043
Intermediate Similarity	0.7857	NPC71348
Intermediate Similarity	0.785	NPC185530
Intermediate Similarity	0.785	NPC308726
Intermediate Similarity	0.785	NPC473928
Intermediate Similarity	0.785	NPC119601
Intermediate Similarity	0.7843	NPC473998
Intermediate Similarity	0.7843	NPC475806
Intermediate Similarity	0.7843	NPC99380
Intermediate Similarity	0.7843	NPC155304
Intermediate Similarity	0.7843	NPC63748
Intermediate Similarity	0.7843	NPC272746
Intermediate Similarity	0.7843	NPC472978
Intermediate Similarity	0.7835	NPC193347
Intermediate Similarity	0.783	NPC110149
Intermediate Similarity	0.7826	NPC257457
Intermediate Similarity	0.7826	NPC311554
Intermediate Similarity	0.7822	NPC32830
Intermediate Similarity	0.7822	NPC119416
Intermediate Similarity	0.7822	NPC309603
Intermediate Similarity	0.7822	NPC474704
Intermediate Similarity	0.7822	NPC186688
Intermediate Similarity	0.7822	NPC473999
Intermediate Similarity	0.7822	NPC475921
Intermediate Similarity	0.7818	NPC94529
Intermediate Similarity	0.7818	NPC65941
Intermediate Similarity	0.7818	NPC177064
Intermediate Similarity	0.781	NPC43747
Intermediate Similarity	0.7807	NPC270958
Intermediate Similarity	0.78	NPC58063
Intermediate Similarity	0.78	NPC90652
Intermediate Similarity	0.78	NPC317590
Intermediate Similarity	0.7798	NPC181265
Intermediate Similarity	0.7788	NPC472824
Intermediate Similarity	0.7788	NPC271195
Intermediate Similarity	0.7788	NPC317586
Intermediate Similarity	0.7788	NPC962
Intermediate Similarity	0.7788	NPC280725
Intermediate Similarity	0.7788	NPC250109
Intermediate Similarity	0.7788	NPC470016
Intermediate Similarity	0.7788	NPC202889
Intermediate Similarity	0.7788	NPC317210
Intermediate Similarity	0.7788	NPC52634
Intermediate Similarity	0.7778	NPC469948
Intermediate Similarity	0.7778	NPC474218
Intermediate Similarity	0.7778	NPC197823
Intermediate Similarity	0.7778	NPC26478
Intermediate Similarity	0.7768	NPC207689
Intermediate Similarity	0.7767	NPC109414
Intermediate Similarity	0.7767	NPC474807
Intermediate Similarity	0.7748	NPC304495
Intermediate Similarity	0.7745	NPC320026
Intermediate Similarity	0.7745	NPC134321
Intermediate Similarity	0.7745	NPC128672
Intermediate Similarity	0.7745	NPC48010
Intermediate Similarity	0.7745	NPC85173
Intermediate Similarity	0.7745	NPC126993
Intermediate Similarity	0.7745	NPC191684
Intermediate Similarity	0.7745	NPC129913
Intermediate Similarity	0.7736	NPC477854
Intermediate Similarity	0.7736	NPC191565
Intermediate Similarity	0.7727	NPC220974
Intermediate Similarity	0.7727	NPC144459
Intermediate Similarity	0.7723	NPC328313

Drug Structure

NPD4768 OpenBabel08211705272D 34 37 0 0 1 0 0 0 0 0999 V2000 4.7806 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 3.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 4.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 2.7394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2422 2.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8478 1.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9773 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 1.8091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4587 1.6060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5882 2.2158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6312 2.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3635 0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 2.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -0.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 3.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 1.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -0.8463 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 29 1 0 0 0 0 12 19 1 0 0 0 0 13 22 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 23 1 1 0 0 0 17 24 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 25 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 30 2 0 0 0 0 29 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	442.18
ALogP	-1.0574
MLogP	2.78
XLogP	-1.105
HDA	8
HBD	4
Rotatable Bonds	10
TPSA	151.17
RO5 Violation	0