2-(Dimethylazaniumyl)ethanesulfonate

Details

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Internal ID 8bf5feb6-25cc-471b-9ff2-41eca6bfe6d0
Taxonomy Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
IUPAC Name 2-(dimethylazaniumyl)ethanesulfonate
SMILES (Canonical) C[NH+](C)CCS(=O)(=O)[O-]
SMILES (Isomeric) C[NH+](C)CCS(=O)(=O)[O-]
InChI InChI=1S/C4H11NO3S/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H,6,7,8)
InChI Key CFAFEJHONLMPQY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C4H11NO3S
Molecular Weight 153.20 g/mol
Exact Mass 153.04596439 g/mol
Topological Polar Surface Area (TPSA) 70.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -2.32
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Dimethylazaniumyl)ethanesulfonate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4907 49.07%
Caco-2 + 0.7531 75.31%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.9143 91.43%
Subcellular localzation Lysosomes 0.6625 66.25%
OATP2B1 inhibitior - 0.8482 84.82%
OATP1B1 inhibitior + 0.9440 94.40%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9645 96.45%
P-glycoprotein inhibitior - 0.9826 98.26%
P-glycoprotein substrate - 0.9643 96.43%
CYP3A4 substrate - 0.6935 69.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7580 75.80%
CYP3A4 inhibition - 0.9708 97.08%
CYP2C9 inhibition - 0.8568 85.68%
CYP2C19 inhibition - 0.8011 80.11%
CYP2D6 inhibition - 0.9010 90.10%
CYP1A2 inhibition - 0.8246 82.46%
CYP2C8 inhibition - 0.9873 98.73%
CYP inhibitory promiscuity - 0.9676 96.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.8096 80.96%
Carcinogenicity (trinary) Non-required 0.7067 70.67%
Eye corrosion - 0.8941 89.41%
Eye irritation + 0.9115 91.15%
Skin irritation - 0.6122 61.22%
Skin corrosion - 0.7978 79.78%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7265 72.65%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.7813 78.13%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.7903 79.03%
Acute Oral Toxicity (c) III 0.5602 56.02%
Estrogen receptor binding - 0.8633 86.33%
Androgen receptor binding - 0.9300 93.00%
Thyroid receptor binding - 0.7977 79.77%
Glucocorticoid receptor binding - 0.9301 93.01%
Aromatase binding - 0.9220 92.20%
PPAR gamma - 0.8015 80.15%
Honey bee toxicity - 0.8072 80.72%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7930 79.30%

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
CHEMBL2581 P07339 Cathepsin D 86.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.95% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.47% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 82.91% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.30% 96.00%

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.
Styphnolobium japonicum

Cross-Links

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PubChem 87096332
NPASS NPC296970