3-Phosphonopyruvate

Details

• Internal ID: af8b40e8-ac9c-4bbe-a7e6-7c3b9983efb9
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Alpha-keto acids and derivatives
• IUPAC Name: 2-oxo-3-phosphonopropanoic acid
• InChI: InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
• InChI Key: CHDDAVCOAOFSLD-UHFFFAOYSA-N
• Popularity: 53 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₅O₆P
• Molecular Weight: 168.04 g/mol
• Exact Mass: 167.98237487 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -1.18
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 2-oxo-3-phosphonopropanoic acid
• 5824-58-8
• Phosphonopyruvic acid
• 3-phosphonopyruvic acid
• 3-(Phosphono)pyruvic acid
• 3-Phosphono Pyruvic Acid
• Propanoic acid, 2-oxo-3-phosphono-
• 1kc7
• Pyruvic acid, phosphono-
• AQ57DYF7MV
• 2-oxo-3-phosphonopropanoate
• SCHEMBL50366
• 2-oxo-3-phosphonopropionic acid
• CHEBI:30935
• DTXSID80331445
• DB02522
• 2-Oxidanylidene-3-phosphono-propanoic acid
• FT-0673864
• C02798
• 2-Oxo-3-phosphonopropanoic Acid Cyclohexylamine Salt
• Q27093506

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8724	87.24%
Caco-2	-	0.8304	83.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8658	86.58%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9540	95.40%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9646	96.46%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.9896	98.96%
CYP3A4 substrate	-	0.7481	74.81%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9688	96.88%
CYP2C9 inhibition	-	0.9459	94.59%
CYP2C19 inhibition	-	0.9381	93.81%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.9416	94.16%
CYP2C8 inhibition	-	0.9836	98.36%
CYP inhibitory promiscuity	-	0.9949	99.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6346	63.46%
Carcinogenicity (trinary)	Non-required	0.6199	61.99%
Eye corrosion	+	0.8953	89.53%
Eye irritation	+	0.8813	88.13%
Skin irritation	-	0.6334	63.34%
Skin corrosion	+	0.7434	74.34%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8411	84.11%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8512	85.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6692	66.92%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5873	58.73%
Acute Oral Toxicity (c)	III	0.6989	69.89%
Estrogen receptor binding	-	0.9276	92.76%
Androgen receptor binding	-	0.9106	91.06%
Thyroid receptor binding	-	0.8392	83.92%
Glucocorticoid receptor binding	-	0.8584	85.84%
Aromatase binding	-	0.8427	84.27%
PPAR gamma	-	0.6722	67.22%
Honey bee toxicity	-	0.8409	84.09%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5681	56.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.82%	87.67%
CHEMBL4040	P28482	MAP kinase ERK2	82.80%	83.82%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.74%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 439811
• LOTUS: LTS0244314
• wikiData: Q27093506