Selenocysteine

Details

• Internal ID: c12edfc6-08d2-47d9-b403-9d4309366345
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• SMILES (Canonical): C(C(C(=O)O)N)[Se]
• SMILES (Isomeric): C([C@@H](C(=O)O)N)[Se]
• InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1
• InChI Key: FDKWRPBBCBCIGA-REOHCLBHSA-N
• Popularity: 1,361 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆NO₂Se
• Molecular Weight: 167.06 g/mol
• Exact Mass: 167.95638 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• L-selenocysteine
• 10236-58-5
• 3-selenyl-L-alanine
• L-Alanine, 3-selenyl-
• Selenium cysteine
• L-Selenocystein
• L-Selenozystein
• (2R)-2-amino-3-selanylpropanoic acid
• 0CH9049VIS
• CHEBI:16633
• (2R)-2-amino-3-selanylpropanoate
• 3-seleno-alanine
• SELENOCYSTEINE [MI]
• UNII-0CH9049VIS
• SCHEMBL38518
• CHEMBL109962
• DTXSID00881371
• AKOS025146617
• DB02345
• (R)-2-Amino-3-hydroselenopropanoicacid
• HY-129053
• CS-0103330

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	-	0.9162	91.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.6265	62.65%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9722	97.22%
OATP1B3 inhibitior	+	0.9413	94.13%
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	-	0.9923	99.23%
CYP3A4 substrate	-	0.7994	79.94%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.9378	93.78%
CYP2C9 inhibition	-	0.9579	95.79%
CYP2C19 inhibition	-	0.9649	96.49%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.9423	94.23%
CYP2C8 inhibition	-	0.9892	98.92%
CYP inhibitory promiscuity	-	0.9937	99.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9405	94.05%
Eye irritation	+	0.5467	54.67%
Skin irritation	-	0.6703	67.03%
Skin corrosion	-	0.6474	64.74%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8572	85.72%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.9334	93.34%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7712	77.12%
Acute Oral Toxicity (c)	III	0.6546	65.46%
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	-	0.9516	95.16%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9264	92.64%

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	97.08%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.90%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.61%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.69%	99.17%

Plants that contains it

• Brassica oleracea

Cross-Links

• PubChem: 6326983
• LOTUS: LTS0162463
• wikiData: Q104993627