2-[(2,4-Dihydroxy-3-methylpentanoyl)amino]-3-hydroxy-2-methylpropanoic acid

Details

• Internal ID: 8f553a44-99c5-4772-baa0-9e1a02c0bb87
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-[(2,4-dihydroxy-3-methylpentanoyl)amino]-3-hydroxy-2-methylpropanoic acid
• InChI: InChI=1S/C10H19NO6/c1-5(6(2)13)7(14)8(15)11-10(3,4-12)9(16)17/h5-7,12-14H,4H2,1-3H3,(H,11,15)(H,16,17)
• InChI Key: GLESHRYLRAOJPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉NO₆
• Molecular Weight: 249.26 g/mol
• Exact Mass: 249.12123733 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.68
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6622	66.22%
Caco-2	-	0.8296	82.96%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6108	61.08%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9075	90.75%
P-glycoprotein inhibitior	-	0.9639	96.39%
P-glycoprotein substrate	-	0.8192	81.92%
CYP3A4 substrate	-	0.6052	60.52%
CYP2C9 substrate	+	0.6017	60.17%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.9139	91.39%
CYP2C9 inhibition	-	0.8959	89.59%
CYP2C19 inhibition	-	0.8929	89.29%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8925	89.25%
CYP2C8 inhibition	-	0.9866	98.66%
CYP inhibitory promiscuity	-	0.9498	94.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.7146	71.46%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9712	97.12%
Skin irritation	-	0.7990	79.90%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8552	85.52%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5550	55.50%
skin sensitisation	-	0.9310	93.10%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5721	57.21%
Acute Oral Toxicity (c)	III	0.5577	55.77%
Estrogen receptor binding	-	0.5809	58.09%
Androgen receptor binding	-	0.6655	66.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6593	65.93%
Aromatase binding	-	0.6491	64.91%
PPAR gamma	-	0.7478	74.78%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.8636	86.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.73%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.72%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	91.51%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.52%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.34%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.13%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.58%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.34%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14865498
• LOTUS: LTS0074891
• wikiData: Q104167268