NPASS drugs

Drug Information

Drug ID:	NPD4729
Drug Name:	Prednisolone Sodium Phosphate
Molecular Formula:	C21H29O8P.2Na
Canonical SMILES:	O=C1C=C[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.[Na+].[Na+]
Standard InCHI:	InChI=1S/C21H29O8P.2Na/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;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
Standard InCHIKey:	VJZLQIPZNBPASX-OJJGEMKLSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4729

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	155
0.1-0.2	910
0.2-0.3	3556
0.3-0.4	7582
0.4-0.5	8817
0.5-0.6	4653
0.6-0.7	4131
0.7-0.8	1030
0.8-0.85	49
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	0.9293	NPC144956
High Similarity	0.9091	NPC18509
High Similarity	0.8762	NPC44063
High Similarity	0.8598	NPC2766
High Similarity	0.8586	NPC168027
High Similarity	0.8586	NPC185936
High Similarity	0.8519	NPC235077
Intermediate Similarity	0.8476	NPC311612
Intermediate Similarity	0.8426	NPC214644
Intermediate Similarity	0.8411	NPC185
Intermediate Similarity	0.8384	NPC310010
Intermediate Similarity	0.8384	NPC326627
Intermediate Similarity	0.8381	NPC87351
Intermediate Similarity	0.8283	NPC328539
Intermediate Similarity	0.8252	NPC49371
Intermediate Similarity	0.8252	NPC192428
Intermediate Similarity	0.8235	NPC111015
Intermediate Similarity	0.8224	NPC137657
Intermediate Similarity	0.819	NPC474720
Intermediate Similarity	0.819	NPC15390
Intermediate Similarity	0.8148	NPC257353
Intermediate Similarity	0.8137	NPC233118
Intermediate Similarity	0.8131	NPC117185
Intermediate Similarity	0.8131	NPC111323
Intermediate Similarity	0.8131	NPC191892
Intermediate Similarity	0.8125	NPC108721
Intermediate Similarity	0.8125	NPC73300
Intermediate Similarity	0.8095	NPC114274
Intermediate Similarity	0.8081	NPC327115
Intermediate Similarity	0.8077	NPC249954
Intermediate Similarity	0.8073	NPC58370
Intermediate Similarity	0.8073	NPC83744
Intermediate Similarity	0.8073	NPC43285
Intermediate Similarity	0.8073	NPC165873
Intermediate Similarity	0.807	NPC471854
Intermediate Similarity	0.8058	NPC196485
Intermediate Similarity	0.8058	NPC245972
Intermediate Similarity	0.8056	NPC235889
Intermediate Similarity	0.8039	NPC272746
Intermediate Similarity	0.8037	NPC473424
Intermediate Similarity	0.8037	NPC477915
Intermediate Similarity	0.8036	NPC71348
Intermediate Similarity	0.8036	NPC475524
Intermediate Similarity	0.8036	NPC100267
Intermediate Similarity	0.802	NPC1015
Intermediate Similarity	0.802	NPC86319
Intermediate Similarity	0.802	NPC76879
Intermediate Similarity	0.802	NPC31985
Intermediate Similarity	0.802	NPC275740
Intermediate Similarity	0.802	NPC474245
Intermediate Similarity	0.802	NPC477943
Intermediate Similarity	0.8019	NPC154072
Intermediate Similarity	0.8	NPC329417
Intermediate Similarity	0.8	NPC311554
Intermediate Similarity	0.8	NPC257457
Intermediate Similarity	0.8	NPC190554
Intermediate Similarity	0.7982	NPC85829
Intermediate Similarity	0.7982	NPC50692
Intermediate Similarity	0.7982	NPC97202
Intermediate Similarity	0.7982	NPC48733
Intermediate Similarity	0.7982	NPC181265
Intermediate Similarity	0.7982	NPC214264
Intermediate Similarity	0.7982	NPC270958
Intermediate Similarity	0.7982	NPC260268
Intermediate Similarity	0.7982	NPC302607
Intermediate Similarity	0.7982	NPC319077
Intermediate Similarity	0.7982	NPC202167
Intermediate Similarity	0.7982	NPC49958
Intermediate Similarity	0.7982	NPC296945
Intermediate Similarity	0.7982	NPC171137
Intermediate Similarity	0.7982	NPC150531
Intermediate Similarity	0.7982	NPC152695
Intermediate Similarity	0.7982	NPC476027
Intermediate Similarity	0.7981	NPC473170
Intermediate Similarity	0.7981	NPC472824
Intermediate Similarity	0.7981	NPC259286
Intermediate Similarity	0.7963	NPC249187
Intermediate Similarity	0.7963	NPC247957
Intermediate Similarity	0.7961	NPC475255
Intermediate Similarity	0.7961	NPC474807
Intermediate Similarity	0.7941	NPC171441
Intermediate Similarity	0.7928	NPC470257
Intermediate Similarity	0.7928	NPC11710
Intermediate Similarity	0.7925	NPC147954
Intermediate Similarity	0.7921	NPC131470
Intermediate Similarity	0.7921	NPC143767
Intermediate Similarity	0.7909	NPC220229
Intermediate Similarity	0.7909	NPC475060
Intermediate Similarity	0.7909	NPC477916
Intermediate Similarity	0.7905	NPC328162
Intermediate Similarity	0.7905	NPC477853
Intermediate Similarity	0.7905	NPC305483
Intermediate Similarity	0.7905	NPC96859
Intermediate Similarity	0.79	NPC20688
Intermediate Similarity	0.789	NPC209502
Intermediate Similarity	0.789	NPC204833
Intermediate Similarity	0.7885	NPC8993
Intermediate Similarity	0.7879	NPC58841
Intermediate Similarity	0.7879	NPC161423
Intermediate Similarity	0.7879	NPC329043
Intermediate Similarity	0.7879	NPC144258
Intermediate Similarity	0.7879	NPC227064
Intermediate Similarity	0.7879	NPC237712
Intermediate Similarity	0.7879	NPC321187
Intermediate Similarity	0.787	NPC22388
Intermediate Similarity	0.7864	NPC472978
Intermediate Similarity	0.7864	NPC475806
Intermediate Similarity	0.7864	NPC99380
Intermediate Similarity	0.7857	NPC197428
Intermediate Similarity	0.785	NPC83709
Intermediate Similarity	0.7845	NPC118638
Intermediate Similarity	0.7843	NPC119416
Intermediate Similarity	0.7838	NPC65941
Intermediate Similarity	0.7838	NPC217201
Intermediate Similarity	0.7838	NPC177064
Intermediate Similarity	0.783	NPC108078
Intermediate Similarity	0.7826	NPC148458
Intermediate Similarity	0.7822	NPC475740
Intermediate Similarity	0.7822	NPC58063
Intermediate Similarity	0.7818	NPC149047
Intermediate Similarity	0.7818	NPC60681
Intermediate Similarity	0.7818	NPC196528
Intermediate Similarity	0.781	NPC280725
Intermediate Similarity	0.781	NPC472485
Intermediate Similarity	0.781	NPC474602
Intermediate Similarity	0.781	NPC472932
Intermediate Similarity	0.781	NPC180950
Intermediate Similarity	0.7807	NPC202889
Intermediate Similarity	0.7807	NPC194100
Intermediate Similarity	0.78	NPC470574
Intermediate Similarity	0.78	NPC36350
Intermediate Similarity	0.7788	NPC12722
Intermediate Similarity	0.7788	NPC470375
Intermediate Similarity	0.7788	NPC69454
Intermediate Similarity	0.7788	NPC207689
Intermediate Similarity	0.7788	NPC470376
Intermediate Similarity	0.7788	NPC472930
Intermediate Similarity	0.7788	NPC43775
Intermediate Similarity	0.7778	NPC302537
Intermediate Similarity	0.7778	NPC64600
Intermediate Similarity	0.7778	NPC163372
Intermediate Similarity	0.7768	NPC241927
Intermediate Similarity	0.7768	NPC258543
Intermediate Similarity	0.7768	NPC304495
Intermediate Similarity	0.7767	NPC320026
Intermediate Similarity	0.7767	NPC126993
Intermediate Similarity	0.7767	NPC85173
Intermediate Similarity	0.7767	NPC191684
Intermediate Similarity	0.7767	NPC129913
Intermediate Similarity	0.7767	NPC183283
Intermediate Similarity	0.7759	NPC239273
Intermediate Similarity	0.7757	NPC477854
Intermediate Similarity	0.7757	NPC191565
Intermediate Similarity	0.7748	NPC475294
Intermediate Similarity	0.7745	NPC158778
Intermediate Similarity	0.7745	NPC470417
Intermediate Similarity	0.7745	NPC292491
Intermediate Similarity	0.7745	NPC471722
Intermediate Similarity	0.7745	NPC310752
Intermediate Similarity	0.7745	NPC471941
Intermediate Similarity	0.7731	NPC313528
Intermediate Similarity	0.7727	NPC29705
Intermediate Similarity	0.7727	NPC75531
Intermediate Similarity	0.7727	NPC149124
Intermediate Similarity	0.7727	NPC72255
Intermediate Similarity	0.7723	NPC31564
Intermediate Similarity	0.7723	NPC72133
Intermediate Similarity	0.7723	NPC474778
Intermediate Similarity	0.7723	NPC474733
Intermediate Similarity	0.7723	NPC474732
Intermediate Similarity	0.7723	NPC94666
Intermediate Similarity	0.7723	NPC51014
Intermediate Similarity	0.7723	NPC145879
Intermediate Similarity	0.7719	NPC221144
Intermediate Similarity	0.7719	NPC170487
Intermediate Similarity	0.7719	NPC207251
Intermediate Similarity	0.7719	NPC280782
Intermediate Similarity	0.7714	NPC299100
Intermediate Similarity	0.7714	NPC473172
Intermediate Similarity	0.7714	NPC103527
Intermediate Similarity	0.7714	NPC471207
Intermediate Similarity	0.7714	NPC166906
Intermediate Similarity	0.7706	NPC119601
Intermediate Similarity	0.7706	NPC308726
Intermediate Similarity	0.7706	NPC473928
Intermediate Similarity	0.7706	NPC185530
Intermediate Similarity	0.77	NPC85774
Intermediate Similarity	0.77	NPC214043
Intermediate Similarity	0.77	NPC82902
Intermediate Similarity	0.7692	NPC131872
Intermediate Similarity	0.7692	NPC155304
Intermediate Similarity	0.7692	NPC63748
Intermediate Similarity	0.7692	NPC473998
Intermediate Similarity	0.7685	NPC110149
Intermediate Similarity	0.7685	NPC112167
Intermediate Similarity	0.7679	NPC295244
Intermediate Similarity	0.7679	NPC94529
Intermediate Similarity	0.7677	NPC193347
Intermediate Similarity	0.767	NPC474704
Intermediate Similarity	0.767	NPC186688

Drug Structure

NPD4729 OpenBabel08211705272D 34 35 0 0 1 0 0 0 0 0999 V2000 6.2504 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 -4.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2294 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5365 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 -3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -1.8340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -1.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3188 -3.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4520 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -2.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9276 -2.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0608 -2.3570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1051 -2.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8286 -3.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -4.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -1.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.5939 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4760 -5.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.5699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -1.5812 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -6.5459 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.9677 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.1064 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 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 33 1 0 0 0 0 25 34 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M CHG 4 26 -1 27 -1 31 1 32 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.14
ALogP	-2.1491
MLogP	2.78
XLogP	-0.637
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	156.83
RO5 Violation	0