NPASS drugs

Drug Information

Drug ID:	NPD8190
Drug Name:	sodium pyruvate (inhaled), EmphyCorp
Molecular Formula:	C3H4O3
Canonical SMILES:	CC(=O)C(=O)[O-]
Standard InCHI:	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1
Standard InCHIKey:	LCTONWCANYUPML-UHFFFAOYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8190

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	8077
0.1-0.2	18449
0.2-0.3	3618
0.3-0.4	500
0.4-0.5	160
0.5-0.6	65
0.6-0.7	18
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8333	NPC286233
Intermediate Similarity	0.7407	NPC292641
Intermediate Similarity	0.7143	NPC5934
Remote Similarity	0.6818	NPC171188
Remote Similarity	0.6667	NPC181153
Remote Similarity	0.6452	NPC127142
Remote Similarity	0.6452	NPC307027
Remote Similarity	0.64	NPC8187
Remote Similarity	0.64	NPC203105
Remote Similarity	0.6333	NPC212144
Remote Similarity	0.6333	NPC76217
Remote Similarity	0.6333	NPC307739
Remote Similarity	0.6207	NPC248139
Remote Similarity	0.619	NPC200333
Remote Similarity	0.6087	NPC68873
Remote Similarity	0.6087	NPC283245
Remote Similarity	0.6087	NPC137050
Remote Similarity	0.6087	NPC211453
Remote Similarity	0.6	NPC222945
Remote Similarity	0.6	NPC302611
Remote Similarity	0.6	NPC320981
Remote Similarity	0.5926	NPC32280
Remote Similarity	0.5926	NPC28246
Remote Similarity	0.5926	NPC41485
Remote Similarity	0.5882	NPC109026
Remote Similarity	0.5882	NPC317945
Remote Similarity	0.5833	NPC37493
Remote Similarity	0.5833	NPC147212
Remote Similarity	0.5769	NPC185768
Remote Similarity	0.5769	NPC307812
Remote Similarity	0.5769	NPC33928
Remote Similarity	0.5758	NPC325165
Remote Similarity	0.5714	NPC127134
Remote Similarity	0.5714	NPC230726
Remote Similarity	0.5714	NPC211250
Remote Similarity	0.5714	NPC149209
Remote Similarity	0.5714	NPC166804
Remote Similarity	0.5714	NPC314668
Remote Similarity	0.5714	NPC38930
Remote Similarity	0.5667	NPC270334
Remote Similarity	0.56	NPC141986
Remote Similarity	0.56	NPC260610

Drug Structure

External Identifiers

TTD	DIB003667
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	87.01
ALogP	-1.1715
MLogP	1.46
XLogP	-0.907
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	57.2
RO5 Violation	0