NPASS drugs

Drug Information

Drug ID:	NPD5210
Drug Name:	Meprednisone
Molecular Formula:	C22H28O5
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
Standard InCHIKey:	PIDANAQULIKBQS-RNUIGHNZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5210

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

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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

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Drug Structure

NPD5210 OpenBabel08211706322D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.7142 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -2.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -3.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.4866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3702 -2.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -2.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -1.9442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8428 -1.4581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5272 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -1.4576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3700 -1.9437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8425 -0.4861 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 1.6458 0.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -3.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 0.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 1.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 0.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 6 0 0 0 13 20 1 0 0 0 0 14 24 2 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 6 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 22 1 1 0 0 0 22 18 1 6 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 27 29 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	372.19
ALogP	-1.0642
MLogP	3.33
XLogP	0.905
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	91.67
RO5 Violation	0