2-Oxo-9-methylthiononanoic acid

Details

• Internal ID: c5e37a68-9a37-40d1-930c-70e0b9c266cc
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 9-methylsulfanyl-2-oxononanoic acid
• SMILES (Canonical): CSCCCCCCCC(=O)C(=O)O
• SMILES (Isomeric): CSCCCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)
• InChI Key: MJGXIOUQXYXGLP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃S
• Molecular Weight: 218.32 g/mol
• Exact Mass: 218.09766561 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• 9-Methylthio-2-nonanoic acid
• CHEBI:80974
• C17228
• Q27154942

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	+	0.5236	52.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8718	87.18%
OATP2B1 inhibitior	-	0.8441	84.41%
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	-	0.8853	88.53%
P-glycoprotein inhibitior	-	0.9617	96.17%
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	+	0.9674	96.74%
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	-	0.5780	57.80%
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	-	0.8007	80.07%
Androgen receptor binding	-	0.8936	89.36%
Thyroid receptor binding	-	0.6200	62.00%
Glucocorticoid receptor binding	-	0.7719	77.19%
Aromatase binding	-	0.8732	87.32%
PPAR gamma	+	0.7812	78.12%
Honey bee toxicity	-	0.9784	97.84%
Biodegradation	+	0.6500	65.00%
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: 44237170
• LOTUS: LTS0013929
• wikiData: Q27154942