(Ethylammonio)acetate

Details

• Internal ID: ff373668-6bc9-4acd-a0f1-51d76bd3802c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-(ethylazaniumyl)acetate
• SMILES (Canonical): CC[NH2+]CC(=O)[O-]
• SMILES (Isomeric): CC[NH2+]CC(=O)[O-]
• InChI: InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChI Key: YPIGGYHFMKJNKV-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂
• Molecular Weight: 103.12 g/mol
• Exact Mass: 103.063328530 g/mol
• Topological Polar Surface Area (TPSA): 56.70 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.68
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (ethylazaniumyl)acetate
• N-ethylglycine zwitterion
• 2-(ethylazaniumyl)acetate
• CHEBI:57440

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.7142	71.42%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.8118	81.18%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9232	92.32%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9636	96.36%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9732	97.32%
CYP3A4 substrate	-	0.7397	73.97%
CYP2C9 substrate	+	0.5915	59.15%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.9732	97.32%
CYP2C9 inhibition	-	0.9090	90.90%
CYP2C19 inhibition	-	0.9195	91.95%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.6895	68.95%
CYP2C8 inhibition	-	0.9783	97.83%
CYP inhibitory promiscuity	-	0.9691	96.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5280	52.80%
Carcinogenicity (trinary)	Non-required	0.6006	60.06%
Eye corrosion	+	0.9335	93.35%
Eye irritation	+	0.9634	96.34%
Skin irritation	+	0.5609	56.09%
Skin corrosion	+	0.5575	55.75%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8451	84.51%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	-	0.9003	90.03%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5340	53.40%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	-	0.9695	96.95%
Androgen receptor binding	-	0.9350	93.50%
Thyroid receptor binding	-	0.9078	90.78%
Glucocorticoid receptor binding	-	0.9579	95.79%
Aromatase binding	-	0.8844	88.44%
PPAR gamma	-	0.8696	86.96%
Honey bee toxicity	-	0.9620	96.20%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9458	94.58%

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	93.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.49%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 6992079
• NPASS: NPC232990