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L-selenohomocysteine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c647e9fc-5bfb-4896-aa93-51218d7b13c0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
IUPAC Name (2S)-2-amino-4-selanylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChI Key RCWCGLALNCIQNM-VKHMYHEASA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C4H9NO2Se
Molecular Weight 182.09 g/mol
Exact Mass 182.97985 g/mol
Topological Polar Surface Area (TPSA) 63.30 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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Q60998705

2D Structure

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2D Structure of L-selenohomocysteine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9383 93.83%
Caco-2 - 0.9350 93.50%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.6855 68.55%
OATP2B1 inhibitior - 0.8425 84.25%
OATP1B1 inhibitior + 0.9783 97.83%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9373 93.73%
P-glycoprotein inhibitior - 0.9896 98.96%
P-glycoprotein substrate - 0.9843 98.43%
CYP3A4 substrate - 0.7821 78.21%
CYP2C9 substrate + 0.5892 58.92%
CYP2D6 substrate - 0.7657 76.57%
CYP3A4 inhibition - 0.9492 94.92%
CYP2C9 inhibition - 0.9195 91.95%
CYP2C19 inhibition - 0.9314 93.14%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8686 86.86%
CYP2C8 inhibition - 0.9932 99.32%
CYP inhibitory promiscuity - 0.9825 98.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6960 69.60%
Eye corrosion - 0.9746 97.46%
Eye irritation - 0.5259 52.59%
Skin irritation - 0.6879 68.79%
Skin corrosion + 0.5397 53.97%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8209 82.09%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9290 92.90%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8039 80.39%
Acute Oral Toxicity (c) III 0.5404 54.04%
Estrogen receptor binding - 0.9340 93.40%
Androgen receptor binding - 0.8457 84.57%
Thyroid receptor binding - 0.8896 88.96%
Glucocorticoid receptor binding - 0.8776 87.76%
Aromatase binding - 0.9237 92.37%
PPAR gamma - 0.7932 79.32%
Honey bee toxicity - 0.9346 93.46%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.9702 97.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL236 P41143 Delta opioid receptor 94.83% 99.35%
CHEMBL4040 P28482 MAP kinase ERK2 93.45% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.91% 96.09%
CHEMBL233 P35372 Mu opioid receptor 92.14% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.32% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.55% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.62% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 84.45% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.22% 96.95%
CHEMBL274 P51681 C-C chemokine receptor type 5 80.88% 98.77%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 49787004
LOTUS LTS0194162
wikiData Q60998705