3-selenino-L-alanine

Details

• Internal ID: 88007196-6c61-4dd3-8219-c33cd054d838
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2R)-2-amino-3-seleninopropanoic acid
• SMILES (Canonical): C(C(C(=O)O)N)[Se](=O)O
• SMILES (Isomeric): C([C@@H](C(=O)O)N)[Se](=O)O
• InChI: InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
• InChI Key: CNQFMZMZJWKKEH-REOHCLBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₇NO₄Se
• Molecular Weight: 200.06 g/mol
• Exact Mass: 200.95403 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.69
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 3-Seleninoalanine
• Selenocysteine seleninic acid
• CHEBI:28454
• (2R)-2-amino-3-seleninopropanoic acid
• RefChem:95430
• (2R)-2-Amino-3-selenino-propanoate
• Selenocysteine seleninate
• (2R)-2-amino-3-selenino-propanoic acid
• 2-AMINO-3-SELENINO-PROPIONIC ACID
• C05705
• Q27103703

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5939	59.39%
Caco-2	-	0.9255	92.55%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4926	49.26%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9687	96.87%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.9861	98.61%
CYP3A4 substrate	-	0.7866	78.66%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.9146	91.46%
CYP2C9 inhibition	-	0.9290	92.90%
CYP2C19 inhibition	-	0.9328	93.28%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.9201	92.01%
CYP2C8 inhibition	-	0.9817	98.17%
CYP inhibitory promiscuity	-	0.9968	99.68%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6278	62.78%
Eye corrosion	-	0.9233	92.33%
Eye irritation	+	0.5596	55.96%
Skin irritation	-	0.8043	80.43%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8376	83.76%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.9131	91.31%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7821	78.21%
Acute Oral Toxicity (c)	III	0.6350	63.50%
Estrogen receptor binding	-	0.9226	92.26%
Androgen receptor binding	-	0.8836	88.36%
Thyroid receptor binding	-	0.8924	89.24%
Glucocorticoid receptor binding	-	0.8461	84.61%
Aromatase binding	-	0.8882	88.82%
PPAR gamma	-	0.7887	78.87%
Honey bee toxicity	-	0.9561	95.61%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.8408	84.08%

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	93.10%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.21%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.73%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.66%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	83.74%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49787005
• LOTUS: LTS0151870
• wikiData: Q27103703