2-Oxo-10-methylthiodecanoic acid

Details

• Internal ID: 9fb2bf5d-d94d-4e46-b8d4-dbe825d00d3c
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 10-methylsulfanyl-2-oxodecanoic acid
• InChI: InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)
• InChI Key: IEZWLIJBCDCGEU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃S
• Molecular Weight: 232.34 g/mol
• Exact Mass: 232.11331567 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• RefChem:88903
• 10-methylsulfanyl-2-oxodecanoic acid
• 10-Methylthio-2-decanoic acid
• SCHEMBL20855304
• CHEBI:80977
• C17232
• Q27154945

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	-	0.5593	55.93%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8718	87.18%
OATP2B1 inhibitior	-	0.8453	84.53%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8370	83.70%
P-glycoprotein inhibitior	-	0.9519	95.19%
P-glycoprotein substrate	-	0.9287	92.87%
CYP3A4 substrate	-	0.6526	65.26%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.9592	95.92%
CYP2C9 inhibition	-	0.8995	89.95%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.8394	83.94%
CYP2C8 inhibition	-	0.9511	95.11%
CYP inhibitory promiscuity	-	0.9911	99.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7258	72.58%
Carcinogenicity (trinary)	Non-required	0.7223	72.23%
Eye corrosion	+	0.6228	62.28%
Eye irritation	+	0.9506	95.06%
Skin irritation	-	0.5671	56.71%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5848	58.48%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.5642	56.42%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7014	70.14%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5614	56.14%
Acute Oral Toxicity (c)	III	0.8183	81.83%
Estrogen receptor binding	-	0.7021	70.21%
Androgen receptor binding	-	0.8936	89.36%
Thyroid receptor binding	-	0.6059	60.59%
Glucocorticoid receptor binding	-	0.7418	74.18%
Aromatase binding	-	0.8287	82.87%
PPAR gamma	+	0.6970	69.70%
Honey bee toxicity	-	0.9784	97.84%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	+	0.8179	81.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	92.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 44237296
• LOTUS: LTS0140412
• wikiData: Q27154945