Glutamate(2-)

Details

• Internal ID: 93e831a6-1ecf-4165-8b51-67657350da63
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
• IUPAC Name: 2-aminopentanedioate
• SMILES (Canonical): C(CC(=O)[O-])C(C(=O)[O-])N
• SMILES (Isomeric): C(CC(=O)[O-])C(C(=O)[O-])N
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2
• InChI Key: WHUUTDBJXJRKMK-UHFFFAOYSA-L
• Popularity: 41,808 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇NO₄-₂
• Molecular Weight: 145.11 g/mol
• Exact Mass: 145.03750770 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -3.41
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 2-aminopentanedioate
• glutamate
• glutamic acid dianion
• 2-aminopentanedioateglutamate
• CHEBI:29987
• BDBM50013055
• Q27110355

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8900	89.00%
Caco-2	-	0.9559	95.59%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4663	46.63%
OATP2B1 inhibitior	-	0.8408	84.08%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9798	97.98%
P-glycoprotein inhibitior	-	0.9922	99.22%
P-glycoprotein substrate	-	0.9793	97.93%
CYP3A4 substrate	-	0.7421	74.21%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8122	81.22%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.9578	95.78%
CYP2C19 inhibition	-	0.9412	94.12%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.8297	82.97%
CYP2C8 inhibition	-	0.9894	98.94%
CYP inhibitory promiscuity	-	0.9878	98.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6776	67.76%
Eye corrosion	-	0.8928	89.28%
Eye irritation	-	0.6519	65.19%
Skin irritation	-	0.7355	73.55%
Skin corrosion	+	0.7689	76.89%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8297	82.97%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9691	96.91%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7404	74.04%
Acute Oral Toxicity (c)	III	0.5131	51.31%
Estrogen receptor binding	-	0.9521	95.21%
Androgen receptor binding	-	0.8831	88.31%
Thyroid receptor binding	-	0.9090	90.90%
Glucocorticoid receptor binding	-	0.7400	74.00%
Aromatase binding	-	0.9217	92.17%
PPAR gamma	-	0.8830	88.30%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9167	91.67%

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	95.72%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.00%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.06%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL233	P35372	Mu opioid receptor	81.57%	97.93%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 5128032
• NPASS: NPC291472