2-Oxo-8-methylthiooctanoic acid

Details

• Internal ID: 11626a13-e157-4ee5-99e6-19597abc07d7
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 8-methylsulfanyl-2-oxooctanoic acid
• SMILES (Canonical): CSCCCCCCC(=O)C(=O)O
• SMILES (Isomeric): CSCCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
• InChI Key: QDZNKMGEHAHOTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₃S
• Molecular Weight: 204.29 g/mol
• Exact Mass: 204.08201554 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 8-Methylthio-2-octanoic acid
• CHEBI:80971
• C17224
• Q27154939

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	+	0.6045	60.45%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8718	87.18%
OATP2B1 inhibitior	-	0.8431	84.31%
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	-	0.9357	93.57%
P-glycoprotein inhibitior	-	0.9774	97.74%
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	+	0.9598	95.98%
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	-	0.5399	53.99%
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	-	0.8740	87.40%
Androgen receptor binding	-	0.9040	90.40%
Thyroid receptor binding	-	0.6813	68.13%
Glucocorticoid receptor binding	-	0.8316	83.16%
Aromatase binding	-	0.8689	86.89%
PPAR gamma	+	0.5867	58.67%
Honey bee toxicity	-	0.9784	97.84%
Biodegradation	+	0.7250	72.50%
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: 44237314
• LOTUS: LTS0025886
• wikiData: Q27154939