(2R)-2-ammonio-3-(methylselanyl)propanoate

Details

• Internal ID: 192c1abb-e1ef-4eed-b3e9-7d9d1352a189
• 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-azaniumyl-3-methylselanylpropanoate
• SMILES (Canonical): C[Se]CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C[Se]C[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
• InChI Key: XDSSPSLGNGIIHP-VKHMYHEASA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂Se
• Molecular Weight: 182.09 g/mol
• Exact Mass: 182.97985 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.48
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• Se-methyl-L-selenocysteine zwitterion
• (2R)-2-ammonio-3-(methylselanyl)propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	-	0.8688	86.88%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6276	62.76%
OATP2B1 inhibitior	-	0.8400	84.00%
OATP1B1 inhibitior	+	0.9522	95.22%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9258	92.58%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.9355	93.55%
CYP3A4 substrate	-	0.6845	68.45%
CYP2C9 substrate	-	0.6170	61.70%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.9902	99.02%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.7944	79.44%
CYP2C8 inhibition	-	0.9887	98.87%
CYP inhibitory promiscuity	-	0.9873	98.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6210	62.10%
Carcinogenicity (trinary)	Non-required	0.6839	68.39%
Eye corrosion	-	0.6323	63.23%
Eye irritation	+	0.5234	52.34%
Skin irritation	+	0.5198	51.98%
Skin corrosion	+	0.6708	67.08%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8613	86.13%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9219	92.19%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5257	52.57%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5888	58.88%
Acute Oral Toxicity (c)	III	0.5678	56.78%
Estrogen receptor binding	-	0.9109	91.09%
Androgen receptor binding	-	0.8758	87.58%
Thyroid receptor binding	-	0.8787	87.87%
Glucocorticoid receptor binding	-	0.9096	90.96%
Aromatase binding	-	0.9204	92.04%
PPAR gamma	-	0.8843	88.43%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.9067	90.67%

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	93.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Astragalus bisulcatus
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Panax ginseng
• Scurrula parasitica

Cross-Links

• PubChem: 45266674
• NPASS: NPC53449
• ChEMBL: CHEMBL62382