NPASS drugs

Drug Information

Drug ID:	NPD62
Drug Name:	Magnesium Levulinate
Molecular Formula:	2C5H8O3.Mg
Canonical SMILES:	[O-]C(=O)CCC(=O)C.[O-]C(=O)CCC(=O)C.[Mg+2]
Standard InCHI:	InChI=1S/2C5H8O3.Mg/c21-4(6)2-3-5(7)8;/h22-3H2,1H3,(H,7,8);/q;;+2/p-2
Standard InCHIKey:	RECCGACJWKEPOU-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD62

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	1800
0.1-0.2	17398
0.2-0.3	8750
0.3-0.4	2329
0.4-0.5	361
0.5-0.6	195
0.6-0.7	50
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC248139
High Similarity	0.871	NPC7814
Intermediate Similarity	0.7941	NPC317945
Intermediate Similarity	0.7576	NPC127142
Intermediate Similarity	0.7419	NPC174368
Intermediate Similarity	0.7222	NPC128713
Intermediate Similarity	0.7143	NPC321699
Remote Similarity	0.6944	NPC109026
Remote Similarity	0.6923	NPC289686
Remote Similarity	0.6897	NPC30338
Remote Similarity	0.6875	NPC292641
Remote Similarity	0.6875	NPC180423
Remote Similarity	0.6786	NPC222945
Remote Similarity	0.6774	NPC283626
Remote Similarity	0.6765	NPC286695
Remote Similarity	0.6765	NPC175342
Remote Similarity	0.6757	NPC38930
Remote Similarity	0.6667	NPC302611
Remote Similarity	0.6667	NPC320981
Remote Similarity	0.6667	NPC28246
Remote Similarity	0.6579	NPC94368
Remote Similarity	0.6571	NPC57499
Remote Similarity	0.6562	NPC236709
Remote Similarity	0.6552	NPC33928
Remote Similarity	0.6552	NPC185768
Remote Similarity	0.6471	NPC12904
Remote Similarity	0.6452	NPC79591
Remote Similarity	0.6452	NPC149209
Remote Similarity	0.6429	NPC141986
Remote Similarity	0.6389	NPC156630
Remote Similarity	0.6296	NPC171188
Remote Similarity	0.6286	NPC125575
Remote Similarity	0.6286	NPC99700
Remote Similarity	0.6286	NPC18224
Remote Similarity	0.6286	NPC328710
Remote Similarity	0.6286	NPC108238
Remote Similarity	0.625	NPC248233
Remote Similarity	0.625	NPC143211
Remote Similarity	0.6216	NPC154642
Remote Similarity	0.6216	NPC155263
Remote Similarity	0.6216	NPC80396
Remote Similarity	0.6216	NPC1037
Remote Similarity	0.6207	NPC32603
Remote Similarity	0.6129	NPC66624
Remote Similarity	0.6111	NPC307027
Remote Similarity	0.6111	NPC154396
Remote Similarity	0.6098	NPC176500
Remote Similarity	0.6071	NPC147212
Remote Similarity	0.6061	NPC234005
Remote Similarity	0.6053	NPC158179
Remote Similarity	0.6053	NPC206924
Remote Similarity	0.6053	NPC252843
Remote Similarity	0.6	NPC203105
Remote Similarity	0.6	NPC280532
Remote Similarity	0.6	NPC240109
Remote Similarity	0.6	NPC254524
Remote Similarity	0.6	NPC8187
Remote Similarity	0.5952	NPC74845
Remote Similarity	0.5946	NPC317203
Remote Similarity	0.5946	NPC289344
Remote Similarity	0.5938	NPC166804
Remote Similarity	0.5938	NPC286233
Remote Similarity	0.5909	NPC101249
Remote Similarity	0.5897	NPC54980
Remote Similarity	0.5897	NPC73245
Remote Similarity	0.5897	NPC201622
Remote Similarity	0.5897	NPC22903
Remote Similarity	0.5897	NPC325454
Remote Similarity	0.5897	NPC305660
Remote Similarity	0.5882	NPC151140
Remote Similarity	0.5882	NPC61066
Remote Similarity	0.5882	NPC122768
Remote Similarity	0.5882	NPC104195
Remote Similarity	0.5833	NPC322892
Remote Similarity	0.5833	NPC217218
Remote Similarity	0.5814	NPC273545
Remote Similarity	0.5789	NPC80641
Remote Similarity	0.5789	NPC134782
Remote Similarity	0.5758	NPC100997
Remote Similarity	0.575	NPC14227
Remote Similarity	0.575	NPC113928
Remote Similarity	0.575	NPC81263
Remote Similarity	0.575	NPC3531
Remote Similarity	0.575	NPC279026
Remote Similarity	0.575	NPC261080
Remote Similarity	0.575	NPC154186
Remote Similarity	0.575	NPC201844
Remote Similarity	0.575	NPC301696
Remote Similarity	0.575	NPC219536
Remote Similarity	0.575	NPC31551
Remote Similarity	0.575	NPC80234
Remote Similarity	0.575	NPC301585
Remote Similarity	0.5714	NPC198126
Remote Similarity	0.5714	NPC5934
Remote Similarity	0.5714	NPC310220
Remote Similarity	0.5714	NPC21374
Remote Similarity	0.5714	NPC211453
Remote Similarity	0.5714	NPC168982
Remote Similarity	0.5682	NPC52700
Remote Similarity	0.5682	NPC105329
Remote Similarity	0.5682	NPC63182
Remote Similarity	0.5682	NPC145045
Remote Similarity	0.5667	NPC181153
Remote Similarity	0.5641	NPC14608
Remote Similarity	0.5625	NPC307594
Remote Similarity	0.5625	NPC129976
Remote Similarity	0.5625	NPC227197
Remote Similarity	0.5625	NPC32280
Remote Similarity	0.5625	NPC41485
Remote Similarity	0.5625	NPC3693
Remote Similarity	0.561	NPC250028
Remote Similarity	0.561	NPC40597
Remote Similarity	0.561	NPC28598
Remote Similarity	0.561	NPC161097
Remote Similarity	0.561	NPC149299
Remote Similarity	0.561	NPC12156
Remote Similarity	0.561	NPC256163

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	115.04
ALogP	-1.1019
MLogP	1.68
XLogP	-0.926
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	57.2
RO5 Violation	0