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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	70075
0.1-0.2	134026
0.2-0.3	7552
0.3-0.4	67
0.4-0.5	15
0.5-0.6	0
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8947	NPC144956
High Similarity	0.8947	NPC608439
Remote Similarity	0.6462	NPC334061
Remote Similarity	0.6462	NPC611819

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	0
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