NPASS drugs

Drug Information

Drug ID:	NPD8857
Drug Name:	Levulinic Acid
Molecular Formula:	C5H8O3
Canonical SMILES:	CC(=O)CCC(=O)O
Standard InCHI:	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Standard InCHIKey:	JOOXCMJARBKPKM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8857

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	817
0.1-0.2	14473
0.2-0.3	9874
0.3-0.4	4661
0.4-0.5	674
0.5-0.6	277
0.6-0.7	85
0.7-0.8	23
0.8-0.85	1
0.85-0.9	4
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	NPC7814
High Similarity	0.8788	NPC127142
High Similarity	0.871	NPC248139
High Similarity	0.871	NPC174368
High Similarity	0.8571	NPC317945
Intermediate Similarity	0.8056	NPC109026
Intermediate Similarity	0.7949	NPC289686
Intermediate Similarity	0.7941	NPC175342
Intermediate Similarity	0.7838	NPC38930
Intermediate Similarity	0.7838	NPC128713
Intermediate Similarity	0.7742	NPC149209
Intermediate Similarity	0.7576	NPC292641
Intermediate Similarity	0.7429	NPC328710
Intermediate Similarity	0.7429	NPC125575
Intermediate Similarity	0.7429	NPC18224
Intermediate Similarity	0.7353	NPC320981
Intermediate Similarity	0.7297	NPC155263
Intermediate Similarity	0.7273	NPC236709
Intermediate Similarity	0.7222	NPC307027
Intermediate Similarity	0.7143	NPC280532
Intermediate Similarity	0.7105	NPC158179
Intermediate Similarity	0.7105	NPC206924
Intermediate Similarity	0.7105	NPC252843
Intermediate Similarity	0.7059	NPC122768
Intermediate Similarity	0.7059	NPC61066
Intermediate Similarity	0.7059	NPC151140
Intermediate Similarity	0.7059	NPC104195
Intermediate Similarity	0.7027	NPC317203
Intermediate Similarity	0.7	NPC240109
Remote Similarity	0.6923	NPC73245
Remote Similarity	0.6923	NPC325454
Remote Similarity	0.6905	NPC74845
Remote Similarity	0.6857	NPC198126
Remote Similarity	0.6842	NPC134782
Remote Similarity	0.6842	NPC321699
Remote Similarity	0.6842	NPC1037
Remote Similarity	0.6818	NPC101249
Remote Similarity	0.675	NPC279026
Remote Similarity	0.675	NPC301585
Remote Similarity	0.675	NPC3531
Remote Similarity	0.675	NPC113928
Remote Similarity	0.675	NPC201844
Remote Similarity	0.675	NPC261080
Remote Similarity	0.675	NPC301696
Remote Similarity	0.675	NPC154186
Remote Similarity	0.675	NPC14227
Remote Similarity	0.6667	NPC286233
Remote Similarity	0.6667	NPC310220
Remote Similarity	0.6667	NPC314668
Remote Similarity	0.6667	NPC230726
Remote Similarity	0.6579	NPC191084
Remote Similarity	0.6579	NPC168052
Remote Similarity	0.6579	NPC316685
Remote Similarity	0.6579	NPC250870
Remote Similarity	0.6571	NPC180423
Remote Similarity	0.6562	NPC30338
Remote Similarity	0.6512	NPC319680
Remote Similarity	0.65	NPC268826
Remote Similarity	0.6486	NPC286695
Remote Similarity	0.6486	NPC94196
Remote Similarity	0.6452	NPC222945
Remote Similarity	0.6452	NPC181153
Remote Similarity	0.6429	NPC196924
Remote Similarity	0.6429	NPC149184
Remote Similarity	0.6429	NPC163746
Remote Similarity	0.6429	NPC209970
Remote Similarity	0.6429	NPC216630
Remote Similarity	0.6429	NPC325452
Remote Similarity	0.6429	NPC307783
Remote Similarity	0.6429	NPC103286
Remote Similarity	0.6429	NPC171736
Remote Similarity	0.6429	NPC248763
Remote Similarity	0.641	NPC5505
Remote Similarity	0.6389	NPC302611
Remote Similarity	0.6364	NPC242655
Remote Similarity	0.6364	NPC38891
Remote Similarity	0.6364	NPC28246
Remote Similarity	0.6341	NPC214610
Remote Similarity	0.6341	NPC329545
Remote Similarity	0.6341	NPC294085
Remote Similarity	0.6341	NPC94368
Remote Similarity	0.6341	NPC183424
Remote Similarity	0.6341	NPC118968
Remote Similarity	0.6316	NPC57499
Remote Similarity	0.6279	NPC71317
Remote Similarity	0.6279	NPC67462
Remote Similarity	0.6279	NPC301528
Remote Similarity	0.6279	NPC129972
Remote Similarity	0.625	NPC33928
Remote Similarity	0.625	NPC185768
Remote Similarity	0.6222	NPC133771
Remote Similarity	0.6216	NPC12904
Remote Similarity	0.6216	NPC212144
Remote Similarity	0.619	NPC320331
Remote Similarity	0.6176	NPC79591
Remote Similarity	0.617	NPC293378
Remote Similarity	0.6154	NPC156630
Remote Similarity	0.6136	NPC19305
Remote Similarity	0.6136	NPC255837
Remote Similarity	0.6129	NPC141986
Remote Similarity	0.6087	NPC328497
Remote Similarity	0.6087	NPC324004
Remote Similarity	0.6053	NPC99700
Remote Similarity	0.6053	NPC108238
Remote Similarity	0.6	NPC283626
Remote Similarity	0.6	NPC248233
Remote Similarity	0.6	NPC118459
Remote Similarity	0.6	NPC327698
Remote Similarity	0.6	NPC8219
Remote Similarity	0.6	NPC143211
Remote Similarity	0.6	NPC154642
Remote Similarity	0.6	NPC65985
Remote Similarity	0.6	NPC80396
Remote Similarity	0.6	NPC55023
Remote Similarity	0.5957	NPC106872
Remote Similarity	0.5957	NPC131770
Remote Similarity	0.5957	NPC200618
Remote Similarity	0.5952	NPC316217
Remote Similarity	0.5952	NPC222792
Remote Similarity	0.5938	NPC32603
Remote Similarity	0.5909	NPC176500
Remote Similarity	0.5909	NPC276294
Remote Similarity	0.5897	NPC154396
Remote Similarity	0.5882	NPC66624
Remote Similarity	0.587	NPC30195
Remote Similarity	0.587	NPC12438
Remote Similarity	0.587	NPC117572
Remote Similarity	0.587	NPC314679
Remote Similarity	0.5854	NPC321569
Remote Similarity	0.5833	NPC46254
Remote Similarity	0.5833	NPC304162
Remote Similarity	0.5806	NPC147212
Remote Similarity	0.5789	NPC328569
Remote Similarity	0.5778	NPC76051
Remote Similarity	0.5778	NPC323974
Remote Similarity	0.5769	NPC68743
Remote Similarity	0.5769	NPC60830
Remote Similarity	0.5758	NPC254524
Remote Similarity	0.5758	NPC8187
Remote Similarity	0.5758	NPC203105
Remote Similarity	0.575	NPC289344
Remote Similarity	0.5745	NPC21844
Remote Similarity	0.5745	NPC42304
Remote Similarity	0.5714	NPC166804
Remote Similarity	0.5714	NPC305660
Remote Similarity	0.5714	NPC201622
Remote Similarity	0.5714	NPC54980
Remote Similarity	0.5714	NPC22903
Remote Similarity	0.5714	NPC90904
Remote Similarity	0.5686	NPC323401
Remote Similarity	0.5686	NPC19676
Remote Similarity	0.5686	NPC72722
Remote Similarity	0.5682	NPC192402
Remote Similarity	0.5682	NPC121018
Remote Similarity	0.5682	NPC35661
Remote Similarity	0.5682	NPC19044
Remote Similarity	0.5682	NPC24751
Remote Similarity	0.5682	NPC97444
Remote Similarity	0.5682	NPC100742
Remote Similarity	0.5676	NPC270334
Remote Similarity	0.566	NPC198377
Remote Similarity	0.5652	NPC469781
Remote Similarity	0.5652	NPC273545
Remote Similarity	0.5641	NPC14778
Remote Similarity	0.5641	NPC322892
Remote Similarity	0.5625	NPC477878
Remote Similarity	0.5625	NPC91495
Remote Similarity	0.5625	NPC324793
Remote Similarity	0.561	NPC80641
Remote Similarity	0.56	NPC470411

Drug Structure

External Identifiers

TTD
DrugBank	DB02239
ChEMBL	CHEMBL1235931
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	45630
CAS Number	123-76-2

Drug Properties

Molecular Weight	116.05
ALogP	-0.4241
MLogP	1.68
XLogP	-0.445
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0