[2-(2-Hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylbutanoate

Details

• Internal ID: 90dabed3-6a66-4337-9428-e6e27f9b70a2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylbutanoate
• InChI: InChI=1S/C16H24O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h7-9,12,17H,6,10H2,1-5H3
• InChI Key: QREHUYSRIVVQLJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.9057	90.57%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8839	88.39%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8798	87.98%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6070	60.70%
P-glycoprotein inhibitior	-	0.8583	85.83%
P-glycoprotein substrate	-	0.8458	84.58%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8268	82.68%
CYP3A4 inhibition	-	0.7041	70.41%
CYP2C9 inhibition	-	0.6910	69.10%
CYP2C19 inhibition	-	0.7321	73.21%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	+	0.5942	59.42%
CYP2C8 inhibition	-	0.7390	73.90%
CYP inhibitory promiscuity	-	0.8583	85.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7843	78.43%
Carcinogenicity (trinary)	Non-required	0.6092	60.92%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.6542	65.42%
Skin irritation	-	0.7839	78.39%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4131	41.31%
Micronuclear	-	0.8126	81.26%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6990	69.90%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5534	55.34%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8141	81.41%
Acute Oral Toxicity (c)	III	0.5549	55.49%
Estrogen receptor binding	+	0.6027	60.27%
Androgen receptor binding	+	0.6713	67.13%
Thyroid receptor binding	-	0.5407	54.07%
Glucocorticoid receptor binding	-	0.7639	76.39%
Aromatase binding	+	0.5179	51.79%
PPAR gamma	-	0.6290	62.90%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.70%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.47%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.13%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.21%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.56%	93.65%
CHEMBL2535	P11166	Glucose transporter	83.79%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.65%	89.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.51%	97.21%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.33%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.58%	85.14%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 11022307
• LOTUS: LTS0120604
• wikiData: Q105226240