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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5210

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	81518
0.1-0.2	123616
0.2-0.3	6380
0.3-0.4	165
0.4-0.5	56
0.5-0.6	5
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.5362	NPC331613
Remote Similarity	0.5362	NPC599856
Remote Similarity	0.5231	NPC62180
Remote Similarity	0.5075	NPC334061
Remote Similarity	0.5075	NPC611819

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	0
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