(2-Propylphenyl) ethaneperoxoate

Details

• Internal ID: 0dbc9940-4d6f-4d84-9d33-3dafb3b73da1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (2-propylphenyl) ethaneperoxoate
• SMILES (Canonical): CCCC1=CC=CC=C1OOC(=O)C
• SMILES (Isomeric): CCCC1=CC=CC=C1OOC(=O)C
• InChI: InChI=1S/C11H14O3/c1-3-6-10-7-4-5-8-11(10)14-13-9(2)12/h4-5,7-8H,3,6H2,1-2H3
• InChI Key: RMDZXHLJLIGLEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7601	76.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9185	91.85%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.8284	82.84%
CYP3A4 substrate	-	0.5819	58.19%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8138	81.38%
CYP3A4 inhibition	-	0.9714	97.14%
CYP2C9 inhibition	-	0.6266	62.66%
CYP2C19 inhibition	-	0.5988	59.88%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	+	0.6968	69.68%
CYP2C8 inhibition	-	0.6879	68.79%
CYP inhibitory promiscuity	-	0.7142	71.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6663	66.63%
Carcinogenicity (trinary)	Warning	0.4965	49.65%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.6534	65.34%
Skin irritation	-	0.6824	68.24%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8326	83.26%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	+	0.5289	52.89%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6363	63.63%
Acute Oral Toxicity (c)	III	0.8341	83.41%
Estrogen receptor binding	-	0.7929	79.29%
Androgen receptor binding	-	0.8818	88.18%
Thyroid receptor binding	-	0.8795	87.95%
Glucocorticoid receptor binding	-	0.7985	79.85%
Aromatase binding	-	0.7036	70.36%
PPAR gamma	-	0.8082	80.82%
Honey bee toxicity	-	0.9621	96.21%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9834	98.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.32%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.74%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.40%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.81%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.24%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.61%	97.21%

Plants that contains it

• Achillea abrotanoides

Cross-Links

• PubChem: 21109357
• LOTUS: LTS0038301
• wikiData: Q105240731