2-Methyl-2-[2-(2-methylpropoxy)-4-(2-methylpropoxymethyl)phenyl]oxirane

Details

• Internal ID: 75d73321-d1db-4038-b7d3-fbbb1ce4c087
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 2-methyl-2-[2-(2-methylpropoxy)-4-(2-methylpropoxymethyl)phenyl]oxirane
• SMILES (Canonical): CC(C)COCC1=CC(=C(C=C1)C2(CO2)C)OCC(C)C
• SMILES (Isomeric): CC(C)COCC1=CC(=C(C=C1)C2(CO2)C)OCC(C)C
• InChI: InChI=1S/C18H28O3/c1-13(2)9-19-11-15-6-7-16(18(5)12-21-18)17(8-15)20-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3
• InChI Key: RKQSDAXYMAGIET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 31.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 3
• 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	+	0.9935	99.35%
Caco-2	+	0.9234	92.34%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7445	74.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7821	78.21%
P-glycoprotein inhibitior	-	0.8347	83.47%
P-glycoprotein substrate	+	0.5476	54.76%
CYP3A4 substrate	+	0.5532	55.32%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.6811	68.11%
CYP3A4 inhibition	-	0.8583	85.83%
CYP2C9 inhibition	-	0.6851	68.51%
CYP2C19 inhibition	+	0.5114	51.14%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	+	0.5756	57.56%
CYP2C8 inhibition	-	0.5679	56.79%
CYP inhibitory promiscuity	-	0.5884	58.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7708	77.08%
Carcinogenicity (trinary)	Non-required	0.4853	48.53%
Eye corrosion	-	0.9525	95.25%
Eye irritation	-	0.8310	83.10%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.6691	66.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.6957	69.57%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5483	54.83%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.5732	57.32%
Acute Oral Toxicity (c)	III	0.5877	58.77%
Estrogen receptor binding	+	0.7545	75.45%
Androgen receptor binding	+	0.7241	72.41%
Thyroid receptor binding	+	0.6977	69.77%
Glucocorticoid receptor binding	-	0.5745	57.45%
Aromatase binding	+	0.7520	75.20%
PPAR gamma	-	0.5457	54.57%
Honey bee toxicity	-	0.7157	71.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9514	95.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.73%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.07%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.65%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.53%	96.69%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.53%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.27%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	81.37%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.13%	95.89%

Plants that contains it

• Mikania alvimii

Cross-Links

• PubChem: 21630999
• LOTUS: LTS0251187
• wikiData: Q105238718