CID 128407

Details

• Internal ID: b47d13ef-8970-44ac-9bce-cb3271710d30
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 2-[(5-carboxy-4-hydroxy-2-methylheptan-3-yl)amino]-N-methoxy-2-oxoethanimine oxide
• InChI: InChI=1S/C12H22N2O6/c1-5-8(12(17)18)11(16)10(7(2)3)13-9(15)6-14(19)20-4/h6-8,10-11,16H,5H2,1-4H3,(H,13,15)(H,17,18)
• InChI Key: KQZPUTFJOHDSFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂N₂O₆
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.14778643 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -0.26
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7629	76.29%
Caco-2	-	0.5536	55.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7291	72.91%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9266	92.66%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.7142	71.42%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	-	0.8886	88.86%
CYP2C9 inhibition	-	0.7699	76.99%
CYP2C19 inhibition	-	0.6881	68.81%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.7953	79.53%
CYP2C8 inhibition	-	0.7997	79.97%
CYP inhibitory promiscuity	-	0.9527	95.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6326	63.26%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.9232	92.32%
Skin irritation	-	0.7580	75.80%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5669	56.69%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6663	66.63%
skin sensitisation	-	0.8500	85.00%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6152	61.52%
Acute Oral Toxicity (c)	III	0.5420	54.20%
Estrogen receptor binding	-	0.6934	69.34%
Androgen receptor binding	-	0.7276	72.76%
Thyroid receptor binding	+	0.5650	56.50%
Glucocorticoid receptor binding	-	0.5657	56.57%
Aromatase binding	-	0.7252	72.52%
PPAR gamma	-	0.5999	59.99%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.6392	63.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.05%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.67%	93.56%
CHEMBL1255126	O15151	Protein Mdm4	88.56%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	88.36%	83.82%
CHEMBL4072	P07858	Cathepsin B	87.97%	93.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.88%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.78%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.63%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.15%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.95%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.50%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.45%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.71%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 128407
• LOTUS: LTS0275673
• wikiData: Q105144894