3-(Dimethyl-Lambda~4~-Sulfanyl)propanoic Acid

Details

• Internal ID: 6f9a8899-8039-4dad-8430-34b92299e630
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-carboxyethyl(dimethyl)sulfanium
• SMILES (Canonical): C[S+](C)CCC(=O)O
• SMILES (Isomeric): C[S+](C)CCC(=O)O
• InChI: InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1
• InChI Key: DFPOZTRSOAQFIK-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁O₂S+
• Molecular Weight: 135.21 g/mol
• Exact Mass: 135.04797576 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (2-Carboxyethyl)dimethylsulfonium
• Sulfonium, (2-carboxyethyl)dimethyl-
• 3-(Dimethyl-Lambda~4~-Sulfanyl)propanoic Acid
• DQY
• C5H11O2S
• SCHEMBL1311046
• DTXSID00196290
• 3-(Dimethylsulfonio)propionic acid
• C5-H11-O2-S
• LS-187323

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9288	92.88%
Caco-2	+	0.7489	74.89%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6736	67.36%
OATP2B1 inhibitior	-	0.8363	83.63%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9694	96.94%
P-glycoprotein substrate	-	0.9886	98.86%
CYP3A4 substrate	-	0.7470	74.70%
CYP2C9 substrate	+	0.6277	62.77%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.9888	98.88%
CYP2C9 inhibition	-	0.9290	92.90%
CYP2C19 inhibition	-	0.9433	94.33%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.8152	81.52%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9957	99.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5119	51.19%
Carcinogenicity (trinary)	Non-required	0.7677	76.77%
Eye corrosion	+	0.8525	85.25%
Eye irritation	+	0.9808	98.08%
Skin irritation	+	0.5660	56.60%
Skin corrosion	+	0.6581	65.81%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7849	78.49%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5493	54.93%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7706	77.06%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4861	48.61%
Acute Oral Toxicity (c)	III	0.7454	74.54%
Estrogen receptor binding	-	0.9671	96.71%
Androgen receptor binding	-	0.9467	94.67%
Thyroid receptor binding	-	0.9372	93.72%
Glucocorticoid receptor binding	-	0.9312	93.12%
Aromatase binding	-	0.9305	93.05%
PPAR gamma	-	0.8531	85.31%
Honey bee toxicity	-	0.9850	98.50%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.6143	61.43%

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	99.22%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.20%	99.17%

Plants that contains it

• Angelica sinensis

Cross-Links

• PubChem: 23737
• NPASS: NPC279145