CID 72708525

Details

• Internal ID: 5d943eda-e923-4c2d-99e9-422812c16aca
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 11-hydroxy-4,5-dioxododecanoic acid
• InChI: InChI=1S/C12H20O5/c1-9(13)5-3-2-4-6-10(14)11(15)7-8-12(16)17/h9,13H,2-8H2,1H3,(H,16,17)
• InChI Key: WYZITEDQUJBZOL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₅
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.13107373 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8175	81.75%
Caco-2	+	0.5974	59.74%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8572	85.72%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8874	88.74%
P-glycoprotein inhibitior	-	0.9598	95.98%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	-	0.5988	59.88%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.9550	95.50%
CYP2C9 inhibition	-	0.9351	93.51%
CYP2C19 inhibition	-	0.9554	95.54%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.6462	64.62%
CYP2C8 inhibition	-	0.9900	99.00%
CYP inhibitory promiscuity	-	0.9875	98.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8035	80.35%
Carcinogenicity (trinary)	Non-required	0.7821	78.21%
Eye corrosion	+	0.4841	48.41%
Eye irritation	+	0.6070	60.70%
Skin irritation	-	0.7321	73.21%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6252	62.52%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.8268	82.68%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8640	86.40%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6816	68.16%
Acute Oral Toxicity (c)	III	0.6835	68.35%
Estrogen receptor binding	-	0.6911	69.11%
Androgen receptor binding	-	0.8045	80.45%
Thyroid receptor binding	-	0.6664	66.64%
Glucocorticoid receptor binding	-	0.6402	64.02%
Aromatase binding	-	0.8177	81.77%
PPAR gamma	+	0.6139	61.39%
Honey bee toxicity	-	0.9751	97.51%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8921	89.21%

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	97.76%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.83%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.31%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.06%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.85%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.21%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.96%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72708525
• LOTUS: LTS0077275
• wikiData: Q104200759