Monoethanolamine borate

Details

• Internal ID: 7c1a9004-b4f1-47e0-a933-53c658203f31
• Taxonomy: Organic oxygen compounds > Organic oxoanionic compounds
• IUPAC Name: 2-aminoethoxyboronic acid
• InChI: InChI=1S/C2H8BNO3/c4-1-2-7-3(5)6/h5-6H,1-2,4H2
• InChI Key: JCAYXDKNUSEQRT-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₈BNO₃
• Molecular Weight: 104.90 g/mol
• Exact Mass: 105.0597233 g/mol
• Topological Polar Surface Area (TPSA): 75.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.07
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• Ethanolamine borate
• Trigamine
• 10377-81-8
• Actracor M
• MEA-Borate
• 2-aminoethoxyboronic acid
• 68130-12-1
• 2-Aminoethanol, monoester with boric acid
• Ethanolamine borate (1:1)
• Boric acid, 2-aminoethyl ester
• Ethanol, 2-amino-, monoester with boric acid (H3BO3)
• Ethanol, 2-amino-, ester with boric acid (H3BO3) (1:1)
• 5I4T660488
• UNII-5I4T660488
• EINECS 233-829-3
• MEA-BORATE [INCI]
• EC 233-829-3
• SCHEMBL271805
• boric acid-beta-aminoethylester
• DTXSID3049673
• BC 140
• AKOS006276133
• Ethanol, 2-amino-, monoester with boric acid
• Q27262267

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6816	68.16%
Caco-2	+	0.5931	59.31%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5633	56.33%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9646	96.46%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9549	95.49%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.9660	96.60%
CYP3A4 substrate	-	0.7459	74.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3706	37.06%
CYP3A4 inhibition	-	0.8414	84.14%
CYP2C9 inhibition	-	0.8951	89.51%
CYP2C19 inhibition	-	0.8822	88.22%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.7707	77.07%
CYP2C8 inhibition	-	0.9345	93.45%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6914	69.14%
Carcinogenicity (trinary)	Non-required	0.5632	56.32%
Eye corrosion	+	0.8279	82.79%
Eye irritation	+	0.6813	68.13%
Skin irritation	-	0.6536	65.36%
Skin corrosion	+	0.5266	52.66%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5881	58.81%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8740	87.40%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5789	57.89%
Acute Oral Toxicity (c)	III	0.6019	60.19%
Estrogen receptor binding	-	0.8874	88.74%
Androgen receptor binding	-	0.9206	92.06%
Thyroid receptor binding	-	0.8172	81.72%
Glucocorticoid receptor binding	-	0.7870	78.70%
Aromatase binding	-	0.9083	90.83%
PPAR gamma	-	0.9169	91.69%
Honey bee toxicity	-	0.9204	92.04%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.9817	98.17%

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	91.83%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.54%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.04%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.02%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	83.94%	87.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.24%	92.29%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.24%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 82594
• LOTUS: LTS0109626
• wikiData: Q27262267