NPASS drugs

Drug Information

Drug ID:	NPD8189
Drug Name:	Pyruvic acid
Molecular Formula:	C3H4O3
Canonical SMILES:	OC(=O)C(=O)C
Standard InCHI:	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Standard InCHIKey:	LCTONWCANYUPML-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD8189

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	3361
0.1-0.2	18433
0.2-0.3	7669
0.3-0.4	994
0.4-0.5	292
0.5-0.6	90
0.6-0.7	35
0.7-0.8	13
0.8-0.85	1
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	NPC286233
High Similarity	0.8889	NPC292641
Intermediate Similarity	0.8333	NPC181153
Intermediate Similarity	0.7742	NPC307027
Intermediate Similarity	0.7742	NPC127142
Intermediate Similarity	0.7667	NPC307739
Intermediate Similarity	0.7667	NPC212144
Intermediate Similarity	0.7667	NPC76217
Intermediate Similarity	0.7333	NPC320981
Intermediate Similarity	0.7143	NPC149209
Intermediate Similarity	0.7143	NPC314668
Intermediate Similarity	0.7143	NPC230726
Intermediate Similarity	0.7083	NPC68873
Intermediate Similarity	0.7059	NPC109026
Intermediate Similarity	0.7059	NPC317945
Intermediate Similarity	0.7	NPC270334
Remote Similarity	0.6857	NPC38930
Remote Similarity	0.6786	NPC82694
Remote Similarity	0.6774	NPC5934
Remote Similarity	0.6765	NPC1037
Remote Similarity	0.6765	NPC5505
Remote Similarity	0.6667	NPC329545
Remote Similarity	0.6667	NPC7814
Remote Similarity	0.6552	NPC3343
Remote Similarity	0.6471	NPC325165
Remote Similarity	0.6452	NPC151140
Remote Similarity	0.6452	NPC61066
Remote Similarity	0.6452	NPC174368
Remote Similarity	0.6452	NPC122768
Remote Similarity	0.6452	NPC104195
Remote Similarity	0.64	NPC283245
Remote Similarity	0.64	NPC171188
Remote Similarity	0.6389	NPC128713
Remote Similarity	0.6333	NPC320704
Remote Similarity	0.6286	NPC24967
Remote Similarity	0.6286	NPC159089
Remote Similarity	0.6286	NPC103612
Remote Similarity	0.625	NPC241404
Remote Similarity	0.6216	NPC316217
Remote Similarity	0.6216	NPC222792
Remote Similarity	0.6207	NPC165122
Remote Similarity	0.6129	NPC316272
Remote Similarity	0.6129	NPC236709
Remote Similarity	0.6071	NPC203105
Remote Similarity	0.6071	NPC307812
Remote Similarity	0.6071	NPC8187
Remote Similarity	0.6061	NPC280532
Remote Similarity	0.6061	NPC328569
Remote Similarity	0.6	NPC191084
Remote Similarity	0.6	NPC168052
Remote Similarity	0.6	NPC250870
Remote Similarity	0.5938	NPC248139
Remote Similarity	0.5882	NPC175342
Remote Similarity	0.5882	NPC14778
Remote Similarity	0.5833	NPC200333
Remote Similarity	0.5769	NPC137050
Remote Similarity	0.5769	NPC7922
Remote Similarity	0.5769	NPC211453
Remote Similarity	0.5758	NPC198126
Remote Similarity	0.5758	NPC16947
Remote Similarity	0.5758	NPC302611
Remote Similarity	0.5714	NPC217161
Remote Similarity	0.5714	NPC222945
Remote Similarity	0.5667	NPC32280
Remote Similarity	0.5667	NPC41485
Remote Similarity	0.5667	NPC28246
Remote Similarity	0.561	NPC319680

Drug Structure

External Identifiers

TTD	DAP000543
DrugBank	DB00119
ChEMBL	CHEMBL1162144
IUPHAR/BPS
PharmaGKB	PA164778686
KEGG Drug
PubChem CID	1060
ChEBI	32816
CAS Number	127-17-3

Drug Properties

Molecular Weight	88.02
ALogP	-0.4937
MLogP	1.46
XLogP	-0.426
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	54.37
RO5 Violation	0