Dimethyl Pentadecanedioate

Details

• Internal ID: c006c7c3-a0e2-4523-9c58-c0334ad45206
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: dimethyl pentadecanedioate
• InChI: InChI=1S/C17H32O4/c1-20-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)21-2/h3-15H2,1-2H3
• InChI Key: IAYJBOCIXHISNO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₄
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• 36575-82-3
• Pentadecanedioic acid,1,15-dimethyl ester
• dimethyl n-pentadecanedioate
• SCHEMBL494112
• DIMETHYLPENTADECANEDIOATE
• dimethyl 1,15-pentadecandioate
• DTXSID80465219
• IAYJBOCIXHISNO-UHFFFAOYSA-N
• 1,15-DIMETHYL PENTADECANEDIOATE
• BS-48954
• F71441

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	+	0.8170	81.70%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8550	85.50%
OATP2B1 inhibitior	-	0.8496	84.96%
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	-	0.5906	59.06%
P-glycoprotein inhibitior	-	0.7028	70.28%
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	+	0.9462	94.62%
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	-	0.4012	40.12%
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	-	0.8620	86.20%
Androgen receptor binding	-	0.9070	90.70%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	-	0.7215	72.15%
Aromatase binding	-	0.7468	74.68%
PPAR gamma	-	0.5644	56.44%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	+	0.7500	75.00%
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

There are no matching plants.

Cross-Links

• PubChem: 11415366
• LOTUS: LTS0112819
• wikiData: Q82291011