Propanoyl phosphate

Details

• Internal ID: 8f4d95d3-c5ed-4dd2-a66c-355d40a0ed2e
• Taxonomy: Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Acyl phosphates > Acyl monophosphates
• IUPAC Name: phosphono propanoate
• SMILES (Canonical): CCC(=O)OP(=O)(O)O
• SMILES (Isomeric): CCC(=O)OP(=O)(O)O
• InChI: InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)
• InChI Key: FMNMEQSRDWIBFO-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₇O₅P
• Molecular Weight: 154.06 g/mol
• Exact Mass: 154.00311032 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Propionyl phosphate
• propanoyl dihydrogen phosphate
• phosphono propanoate
• phos-phonopropionate
• SCHEMBL414813
• CHEBI:8478
• C02876
• Q27108088

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8226	82.26%
Caco-2	-	0.5832	58.32%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8400	84.00%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9640	96.40%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9556	95.56%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	-	0.9703	97.03%
CYP3A4 substrate	-	0.6505	65.05%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	-	0.9454	94.54%
CYP2C9 inhibition	-	0.8959	89.59%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.9282	92.82%
CYP2C8 inhibition	-	0.9738	97.38%
CYP inhibitory promiscuity	-	0.9769	97.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6074	60.74%
Carcinogenicity (trinary)	Non-required	0.5756	57.56%
Eye corrosion	+	0.8758	87.58%
Eye irritation	+	0.6514	65.14%
Skin irritation	-	0.5573	55.73%
Skin corrosion	+	0.9495	94.95%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7430	74.30%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5968	59.68%
Acute Oral Toxicity (c)	III	0.6859	68.59%
Estrogen receptor binding	-	0.9385	93.85%
Androgen receptor binding	-	0.8999	89.99%
Thyroid receptor binding	-	0.8298	82.98%
Glucocorticoid receptor binding	-	0.9510	95.10%
Aromatase binding	-	0.8248	82.48%
PPAR gamma	-	0.7856	78.56%
Honey bee toxicity	-	0.8214	82.14%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.8204	82.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.80%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.02%	97.29%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.95%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 1034
• LOTUS: LTS0107772
• wikiData: Q27108088