L-Selenocysteine

Details

• Internal ID: 1fa7ea1f-ae13-48a7-8012-752ffffc57cf
• 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-selanylpropanoic acid
• InChI: InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChI Key: ZKZBPNGNEQAJSX-REOHCLBHSA-N
• Popularity: 2,750 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₇NO₂Se
• Molecular Weight: 168.06 g/mol
• Exact Mass: 168.96420 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.28
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3-Selanyl-L-alanine
• ZKZBPNGNEQAJSX-REOHCLBHSA-N
• C05688
• Q408663

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9786	97.86%
Caco-2	-	0.9162	91.62%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.7598	75.98%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9739	97.39%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9165	91.65%
P-glycoprotein inhibitior	-	0.9876	98.76%
P-glycoprotein substrate	-	0.9907	99.07%
CYP3A4 substrate	-	0.8060	80.60%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.9511	95.11%
CYP2C9 inhibition	-	0.9396	93.96%
CYP2C19 inhibition	-	0.9434	94.34%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9205	92.05%
CYP2C8 inhibition	-	0.9935	99.35%
CYP inhibitory promiscuity	-	0.9908	99.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6968	69.68%
Eye corrosion	-	0.9620	96.20%
Eye irritation	+	0.5467	54.67%
Skin irritation	-	0.6582	65.82%
Skin corrosion	-	0.8012	80.12%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8572	85.72%
Micronuclear	-	0.5226	52.26%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9443	94.43%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.8029	80.29%
Acute Oral Toxicity (c)	III	0.7077	70.77%
Estrogen receptor binding	-	0.9647	96.47%
Androgen receptor binding	-	0.9166	91.66%
Thyroid receptor binding	-	0.9176	91.76%
Glucocorticoid receptor binding	-	0.9152	91.52%
Aromatase binding	-	0.9402	94.02%
PPAR gamma	-	0.8678	86.78%
Honey bee toxicity	-	0.9475	94.75%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.9634	96.34%

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	95.02%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.35%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.49%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.47%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.11%	92.29%
CHEMBL236	P41143	Delta opioid receptor	82.17%	99.35%
CHEMBL233	P35372	Mu opioid receptor	80.25%	97.93%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 25076
• LOTUS: LTS0034809
• wikiData: Q408663