Dimethyl undecanedioate

Details

• Internal ID: 333bde3b-9087-444e-999e-cb7580d36482
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: dimethyl undecanedioate
• InChI: InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3
• InChI Key: LADJFIHHYMBJHB-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₄
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• EINECS 224-943-4
• DTXSID90196587
• NSC 152029
• RefChem:588336
• DTXCID30119078
• 224-943-4
• 4567-98-0
• undecanedioic acid dimethyl ester
• Undecanedioic acid, dimethyl ester
• 1,11-dimethyl undecanedioate
• Dimethyl 1,9-nonanedicarboxylate
• MFCD00025899
• SCHEMBL4469269
• Dimethyl ester of undecanedioic acid
• NSC152029
• HY-W668708
• NSC-152029
• AS-80931
• DB-051329
• NS00031551
• D97181
• Dimethyl undecanedioate, technical, >=90% (GC)
• Q63409376

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	+	0.8349	83.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8550	85.50%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9642	96.42%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6873	68.73%
P-glycoprotein inhibitior	-	0.8557	85.57%
P-glycoprotein substrate	-	0.9640	96.40%
CYP3A4 substrate	-	0.6819	68.19%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8365	83.65%
CYP3A4 inhibition	-	0.9731	97.31%
CYP2C9 inhibition	-	0.9286	92.86%
CYP2C19 inhibition	-	0.9626	96.26%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9053	90.53%
CYP2C8 inhibition	-	0.9826	98.26%
CYP inhibitory promiscuity	-	0.9526	95.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.8272	82.72%
Eye corrosion	+	0.8500	85.00%
Eye irritation	+	0.9360	93.60%
Skin irritation	-	0.9123	91.23%
Skin corrosion	-	0.9965	99.65%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6504	65.04%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7032	70.32%
skin sensitisation	-	0.9271	92.71%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.9561	95.61%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5954	59.54%
Acute Oral Toxicity (c)	III	0.8481	84.81%
Estrogen receptor binding	-	0.8454	84.54%
Androgen receptor binding	-	0.9154	91.54%
Thyroid receptor binding	-	0.5851	58.51%
Glucocorticoid receptor binding	-	0.6012	60.12%
Aromatase binding	-	0.7144	71.44%
PPAR gamma	-	0.6560	65.60%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5524	55.24%
Fish aquatic toxicity	+	0.8999	89.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.52%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.38%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.92%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.77%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.93%	96.95%

Plants that contains it

• Typha angustifolia
• Typha orientalis

Cross-Links

• PubChem: 78321
• NPASS: NPC98871
• LOTUS: LTS0135459
• wikiData: Q63409376