Ethyl 2-acetamido-2-(dimethylamino)acetate

Details

• Internal ID: 6cbbb0fd-953f-461b-a0ca-4698a31fad3e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: ethyl 2-acetamido-2-(dimethylamino)acetate
• SMILES (Canonical): CCOC(=O)C(NC(=O)C)N(C)C
• SMILES (Isomeric): CCOC(=O)C(NC(=O)C)N(C)C
• InChI: InChI=1S/C8H16N2O3/c1-5-13-8(12)7(10(3)4)9-6(2)11/h7H,5H2,1-4H3,(H,9,11)
• InChI Key: HCSTUIOHBKWESR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂O₃
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.11609238 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Ethyl 2-acetamido-2-(dimethylamino)acetate
• Ethyl acetamido(dimethylamino)acetate
• Acetic acid, (acetylamino)(dimethylamino)-, ethyl ester (9CI)
• SCHEMBL8837173

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8850	88.50%
Caco-2	+	0.5313	53.13%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6160	61.60%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9597	95.97%
P-glycoprotein inhibitior	-	0.9587	95.87%
P-glycoprotein substrate	-	0.8910	89.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5759	57.59%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	-	0.8834	88.34%
CYP2C9 inhibition	-	0.8729	87.29%
CYP2C19 inhibition	-	0.8423	84.23%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.7980	79.80%
CYP2C8 inhibition	-	0.9920	99.20%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6549	65.49%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9296	92.96%
Eye irritation	+	0.6772	67.72%
Skin irritation	-	0.7449	74.49%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6526	65.26%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6128	61.28%
skin sensitisation	-	0.8922	89.22%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6645	66.45%
Acute Oral Toxicity (c)	III	0.6160	61.60%
Estrogen receptor binding	-	0.8779	87.79%
Androgen receptor binding	-	0.9069	90.69%
Thyroid receptor binding	-	0.6846	68.46%
Glucocorticoid receptor binding	-	0.8330	83.30%
Aromatase binding	-	0.6779	67.79%
PPAR gamma	-	0.8911	89.11%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6675	66.75%

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	95.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.28%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.81%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.61%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.67%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.21%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.90%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.88%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.03%	82.50%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 14860697
• NPASS: NPC112570