[2-[2-(3-Methylbutanoyloxy)phenyl]oxiran-2-yl]methyl 3-methylbutanoate

Details

• Internal ID: 7d2c0c7c-d1d1-4bf1-b671-7679a6c12582
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[2-(3-methylbutanoyloxy)phenyl]oxiran-2-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C19H26O5/c1-13(2)9-17(20)22-11-19(12-23-19)15-7-5-6-8-16(15)24-18(21)10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
• InChI Key: RGDJYUJULIUHAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.45
• 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	+	0.9732	97.32%
Caco-2	+	0.7711	77.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8847	88.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5776	57.76%
P-glycoprotein inhibitior	-	0.5644	56.44%
P-glycoprotein substrate	-	0.7547	75.47%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.7501	75.01%
CYP2C9 inhibition	-	0.6207	62.07%
CYP2C19 inhibition	+	0.5151	51.51%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.6286	62.86%
CYP2C8 inhibition	-	0.8391	83.91%
CYP inhibitory promiscuity	-	0.7080	70.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.4672	46.72%
Eye corrosion	-	0.9695	96.95%
Eye irritation	-	0.8821	88.21%
Skin irritation	-	0.8722	87.22%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3782	37.82%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	-	0.5293	52.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7635	76.35%
Acute Oral Toxicity (c)	III	0.5656	56.56%
Estrogen receptor binding	-	0.5990	59.90%
Androgen receptor binding	+	0.5336	53.36%
Thyroid receptor binding	-	0.5897	58.97%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5975	59.75%
PPAR gamma	-	0.7967	79.67%
Honey bee toxicity	-	0.8882	88.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9835	98.35%

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	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.21%	82.69%
CHEMBL5028	O14672	ADAM10	84.51%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.13%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.18%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%

Plants that contains it

• Callilepis salicifolia

Cross-Links

• PubChem: 162978814
• LOTUS: LTS0253579
• wikiData: Q105235782