D-Allothreonine, 4-ethoxy-

Details

• Internal ID: acf68b52-22fd-460e-b8e6-8e649e0d3ab2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2R,3S)-2-amino-4-ethoxy-3-hydroxybutanoic acid
• SMILES (Canonical): CCOCC(C(C(=O)O)N)O
• SMILES (Isomeric): CCOC[C@H]([C@H](C(=O)O)N)O
• InChI: InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1
• InChI Key: HGJWTABGNGOSDZ-RFZPGFLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₄
• Molecular Weight: 163.17 g/mol
• Exact Mass: 163.08445790 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• DTXSID701311459
• 98644-37-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6459	64.59%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5856	58.56%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9556	95.56%
OATP1B3 inhibitior	+	0.8430	84.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.9666	96.66%
CYP3A4 substrate	-	0.6595	65.95%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7835	78.35%
CYP3A4 inhibition	-	0.9407	94.07%
CYP2C9 inhibition	-	0.8482	84.82%
CYP2C19 inhibition	-	0.8450	84.50%
CYP2D6 inhibition	-	0.8473	84.73%
CYP1A2 inhibition	-	0.6217	62.17%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6888	68.88%
Eye corrosion	-	0.9697	96.97%
Eye irritation	-	0.7162	71.62%
Skin irritation	-	0.8304	83.04%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8162	81.62%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9185	91.85%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4633	46.33%
Acute Oral Toxicity (c)	III	0.5682	56.82%
Estrogen receptor binding	-	0.8674	86.74%
Androgen receptor binding	-	0.8863	88.63%
Thyroid receptor binding	-	0.7048	70.48%
Glucocorticoid receptor binding	-	0.6324	63.24%
Aromatase binding	-	0.8370	83.70%
PPAR gamma	-	0.7255	72.55%
Honey bee toxicity	-	0.9432	94.32%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9314	93.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.57%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.78%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.83%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.15%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.26%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190957
• LOTUS: LTS0230863
• wikiData: Q105027788