NPASS drugs

Drug Information

Drug ID:	NPD5286
Drug Name:	Methylprednisolone
Molecular Formula:	C22H30O5
Canonical SMILES:	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/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/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1"
Standard InCHIKey:	VHRSUDSXCMQTMA-PJHHCJLFSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5286

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	77373
0.1-0.2	128574
0.2-0.3	5690
0.3-0.4	76
0.4-0.5	13
0.5-0.6	10
0.6-0.7	0
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	1.0	NPC144956
High Similarity	1.0	NPC608439
Intermediate Similarity	0.7119	NPC334061
Intermediate Similarity	0.7119	NPC611819
Remote Similarity	0.5469	NPC62180
Remote Similarity	0.5362	NPC44063
Remote Similarity	0.5362	NPC235800
Remote Similarity	0.5362	NPC611921
Remote Similarity	0.5303	NPC530777
Remote Similarity	0.5075	NPC18509
Remote Similarity	0.5075	NPC131756
Remote Similarity	0.5075	NPC319582
Remote Similarity	0.5075	NPC599892
Remote Similarity	0.5075	NPC607205

Drug Structure

NPD5286 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.5320 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -3.4101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0628 -2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -1.9484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8440 -1.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3760 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -1.4611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3760 -1.9484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8440 -0.4872 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 -1.1276 2.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9374 -3.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 2.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 0.1859 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 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001040
DrugBank	DB00959
ChEMBL	CHEMBL650
IUPHAR/BPS	7088
PharmaGKB	PA450466
KEGG Drug	D00407
PubChem CID	0
ChEBI	6888
CAS Number	83-43-2

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