2,4,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate)

Details

• Internal ID: 1c4c00cb-4019-410d-b5aa-2672e015395c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [2,4,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC(C)C(C(C)(C)C)OC(=O)C(C)C
• SMILES (Isomeric): CC(C)C(=O)OCC(C)C(C(C)(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3
• InChI Key: PXNPSORLYYNBLA-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₄
• Molecular Weight: 286.41 g/mol
• Exact Mass: 286.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• [2,4,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
• SCHEMBL2170498
• CHEBI:84228
• DTXSID50881220
• 2,4,4-trimethylpentan-1,3-diol-diisobutyrate
• E77620
• Q27157598

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9598	95.98%
Caco-2	-	0.5411	54.11%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8235	82.35%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7530	75.30%
P-glycoprotein inhibitior	-	0.7513	75.13%
P-glycoprotein substrate	-	0.9242	92.42%
CYP3A4 substrate	-	0.5659	56.59%
CYP2C9 substrate	+	0.5716	57.16%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.8436	84.36%
CYP2C9 inhibition	-	0.8183	81.83%
CYP2C19 inhibition	-	0.8485	84.85%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.8996	89.96%
CYP2C8 inhibition	-	0.9649	96.49%
CYP inhibitory promiscuity	-	0.8646	86.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5408	54.08%
Carcinogenicity (trinary)	Warning	0.4853	48.53%
Eye corrosion	+	0.8388	83.88%
Eye irritation	-	0.7120	71.20%
Skin irritation	-	0.7374	73.74%
Skin corrosion	-	0.9830	98.30%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7095	70.95%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5363	53.63%
skin sensitisation	+	0.4783	47.83%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6563	65.63%
Acute Oral Toxicity (c)	III	0.6635	66.35%
Estrogen receptor binding	+	0.9070	90.70%
Androgen receptor binding	-	0.6563	65.63%
Thyroid receptor binding	-	0.6078	60.78%
Glucocorticoid receptor binding	-	0.7631	76.31%
Aromatase binding	-	0.8529	85.29%
PPAR gamma	-	0.4867	48.67%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8520	85.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.42%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.63%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.86%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.72%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.68%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.06%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.23%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.00%	99.17%

Plants that contains it

• Paris fargesii

Cross-Links

• PubChem: 93439
• LOTUS: LTS0110798
• wikiData: Q27157598