NPASS drugs

Drug Information

Drug ID:	NPD5285
Drug Name:	Methylprednisolone Acetate
Molecular Formula:	C22H30O5.C2H4O2
Canonical SMILES:	CC(=O)O.OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
Standard InCHI:	InChI=1S/C22H30O5.C2H4O2/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20;1-2(3)4/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3;1H3,(H,3,4)/t12-,14-,15-,17-,19+,20-,21-,22-;/m0./s1
Standard InCHIKey:	MGVGMXLGOKTYKP-ZFOBEOMCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5285

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

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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

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Drug Structure

NPD5285 OpenBabel08211706322D 35 37 0 0 1 0 0 0 0 0999 V2000 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -5.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -4.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -4.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -6.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -1.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3317 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1130 -3.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6449 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -4.4328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2686 -5.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -3.4589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6449 -2.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1130 -4.4328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 -4.9200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3965 -7.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 -1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -4.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -6.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 -5.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9385 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9385 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8045 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0724 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -7.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -5.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2064 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 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 1 1 6 0 0 0 12 16 1 0 0 0 0 13 24 2 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 1 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 1 0 0 0 18 26 2 0 0 0 0 19 20 1 1 0 0 0 20 2 1 1 0 0 0 21 22 1 6 0 0 0 22 18 1 1 0 0 0 22 27 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 35 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	374.21
ALogP	-0.9799
MLogP	3.33
XLogP	1.525
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	94.83
RO5 Violation	0