2-Acetamidoethylphosphonate

Details

• Internal ID: f4d0d9aa-b1c1-49c3-8a03-b8adb6059c18
• Taxonomy: Organic acids and derivatives > Organic phosphonic acids and derivatives > Organic phosphonic acids
• IUPAC Name: 2-acetamidoethylphosphonic acid
• SMILES (Canonical): CC(=O)NCCP(=O)(O)O
• SMILES (Isomeric): CC(=O)NCCP(=O)(O)O
• InChI: InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)
• InChI Key: ACVGHZIZZPJLSQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀NO₄P
• Molecular Weight: 167.10 g/mol
• Exact Mass: 167.03474480 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 2-acetamidoethylphosphonic acid
• SCHEMBL9543384
• (2-acetamidoethyl)phosphonic acid
• CHEBI:190720
• C21403

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9330	93.30%
Caco-2	-	0.7393	73.93%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6501	65.01%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9499	94.99%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.8184	81.84%
CYP3A4 substrate	-	0.6431	64.31%
CYP2C9 substrate	-	0.6020	60.20%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.8934	89.34%
CYP2C9 inhibition	-	0.8896	88.96%
CYP2C19 inhibition	-	0.8676	86.76%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.7382	73.82%
CYP2C8 inhibition	-	0.9941	99.41%
CYP inhibitory promiscuity	-	0.9750	97.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6427	64.27%
Eye corrosion	-	0.8475	84.75%
Eye irritation	+	0.6783	67.83%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.8737	87.37%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7778	77.78%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8863	88.63%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7084	70.84%
Acute Oral Toxicity (c)	III	0.5749	57.49%
Estrogen receptor binding	-	0.8647	86.47%
Androgen receptor binding	-	0.8858	88.58%
Thyroid receptor binding	-	0.8300	83.00%
Glucocorticoid receptor binding	-	0.8893	88.93%
Aromatase binding	-	0.9109	91.09%
PPAR gamma	-	0.9085	90.85%
Honey bee toxicity	-	0.8027	80.27%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.8980	89.80%

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	93.48%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.97%	97.29%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	85.52%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.74%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.45%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.90%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	82.63%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	81.32%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 88478198
• LOTUS: LTS0164823
• wikiData: Q77310116