N-Ethylglycine

Details

• Internal ID: 98327ec9-2f22-45f8-be5c-440e52a01e5b
• 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-(ethylamino)acetic acid
• SMILES (Canonical): CCNCC(=O)O
• SMILES (Isomeric): CCNCC(=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: 132 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): 49.30 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -0.32
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 2-(ethylamino)acetic acid
• 627-01-0
• EtGly
• N-ethyl glycine
• Glycine, N-ethyl-
• 2-ethylaminoacetic acid
• N-Ethylglycine, 98%
• SCHEMBL41068
• CHEMBL4228385
• CHEBI:15620
• YPIGGYHFMKJNKV-UHFFFAOYSA-
• DTXSID70311675
• YPIGGYHFMKJNKV-UHFFFAOYSA-N
• MFCD00037794
• NSC244825
• AKOS009158275
• HY-W141879
• NSC-244825
• AS-58519
• BP-12605
• CS-0201673
• E0517
• FT-0693736
• EN300-57262
• T72729
• AB00996112-01
• A868391
• Q27453041
• InChI=1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9345	93.45%
Caco-2	+	0.7142	71.42%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7160	71.60%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9636	96.36%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9670	96.70%
CYP3A4 substrate	-	0.7854	78.54%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8052	80.52%
CYP3A4 inhibition	-	0.9685	96.85%
CYP2C9 inhibition	-	0.9371	93.71%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9080	90.80%
CYP2C8 inhibition	-	0.9842	98.42%
CYP inhibitory promiscuity	-	0.9791	97.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5820	58.20%
Carcinogenicity (trinary)	Non-required	0.7095	70.95%
Eye corrosion	+	0.8389	83.89%
Eye irritation	+	0.9634	96.34%
Skin irritation	-	0.5618	56.18%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8451	84.51%
Micronuclear	-	0.8926	89.26%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.7668	76.68%
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	-	0.9941	99.41%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9388	93.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.24%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	94.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.23%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.02%	100.00%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 316542
• LOTUS: LTS0234437
• wikiData: Q27453041