[2-[4-Methyl-2-(2-methylbutanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate

Details

• Internal ID: 728b7495-9a3a-404c-b9b4-c4eb058197e1
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[4-methyl-2-(2-methylbutanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate
• InChI: InChI=1S/C20H28O5/c1-6-14(4)18(21)23-11-20(12-24-20)16-9-8-13(3)10-17(16)25-19(22)15(5)7-2/h8-10,14-15H,6-7,11-12H2,1-5H3
• InChI Key: ZCSMIVOYVBVVGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.8008	80.08%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8592	85.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9090	90.90%
P-glycoprotein inhibitior	-	0.4440	44.40%
P-glycoprotein substrate	-	0.6898	68.98%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.6473	64.73%
CYP2C9 inhibition	-	0.5957	59.57%
CYP2C19 inhibition	+	0.6190	61.90%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.6004	60.04%
CYP2C8 inhibition	-	0.6879	68.79%
CYP inhibitory promiscuity	-	0.6196	61.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8243	82.43%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.8735	87.35%
Skin irritation	-	0.8804	88.04%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4906	49.06%
Micronuclear	-	0.6382	63.82%
Hepatotoxicity	+	0.5460	54.60%
skin sensitisation	-	0.6811	68.11%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7031	70.31%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4570	45.70%
Acute Oral Toxicity (c)	III	0.4865	48.65%
Estrogen receptor binding	+	0.6240	62.40%
Androgen receptor binding	+	0.7520	75.20%
Thyroid receptor binding	+	0.5227	52.27%
Glucocorticoid receptor binding	+	0.6417	64.17%
Aromatase binding	+	0.6232	62.32%
PPAR gamma	-	0.5363	53.63%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5105	51.05%
Fish aquatic toxicity	+	0.9912	99.12%

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	98.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.69%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.23%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.21%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.20%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.36%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.05%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.35%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	80.32%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.27%	94.00%

Plants that contains it

• Hymenoxys integrifolia

Cross-Links

• PubChem: 163029992
• LOTUS: LTS0234268
• wikiData: Q105371443