Dimethylsulfonioacetate

Details

• Internal ID: 2cf2e409-e954-43fa-b657-b17cd44c6232
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid salts
• IUPAC Name: 2-dimethylsulfonioacetate
• InChI: InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
• InChI Key: PSBDWGZCVUAZQS-UHFFFAOYSA-N
• Popularity: 114 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₂S
• Molecular Weight: 120.17 g/mol
• Exact Mass: 120.02450067 g/mol
• Topological Polar Surface Area (TPSA): 41.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -1.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4727-41-7
• Dimethylsulfonioacetate
• (dimethylsulfonio)acetate
• 2-dimethylsulfonioacetate
• thetin
• 2-(Dimethylsulfonio)acetate
• Sulfonium, (carboxymethyl)dimethyl-, inner salt
• 8CVU22OCJW
• Sulfonium, (carboxymethyl)dimethyl-, hydroxide, inner salt
• UNII-8CVU22OCJW
• 2-Dimethyl sulfonioacetate
• Dimethylthetin
• CCRIS 5467
• THIOBETAINE
• THETIN, DIMETHYL-
• 2,2-DIMETHYLTHETIN
• ACETOTHETIN, DIMETHYL-
• SCHEMBL285352
• carboxymethyl-dimethyl-sulfonium
• CHEBI:16471
• DTXSID60197081
• MFCD27978701
• AKOS030524053
• AM90363
• DS-19261
• FT-0698446
• F88237
• Q27101926
• 13201-64-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9263	92.63%
Caco-2	+	0.8420	84.20%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7133	71.33%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9472	94.72%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9513	95.13%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.9824	98.24%
CYP3A4 substrate	-	0.7325	73.25%
CYP2C9 substrate	+	0.5665	56.65%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.9867	98.67%
CYP2C9 inhibition	-	0.9227	92.27%
CYP2C19 inhibition	-	0.9364	93.64%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8495	84.95%
CYP2C8 inhibition	-	0.9895	98.95%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5770	57.70%
Carcinogenicity (trinary)	Non-required	0.6758	67.58%
Eye corrosion	+	0.9688	96.88%
Eye irritation	+	0.9891	98.91%
Skin irritation	+	0.5742	57.42%
Skin corrosion	-	0.6439	64.39%
Ames mutagenesis	-	0.6428	64.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.8296	82.96%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6417	64.17%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6689	66.89%
Acute Oral Toxicity (c)	III	0.4958	49.58%
Estrogen receptor binding	-	0.9479	94.79%
Androgen receptor binding	-	0.9128	91.28%
Thyroid receptor binding	-	0.9035	90.35%
Glucocorticoid receptor binding	-	0.9123	91.23%
Aromatase binding	-	0.9435	94.35%
PPAR gamma	-	0.9081	90.81%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.5506	55.06%

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	91.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.38%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 160765
• LOTUS: LTS0200187
• wikiData: Q27101926