[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] 2-methylpropanoate

Details

• Internal ID: b17ee8e4-537a-4fab-b8ae-66f95e72e7e2
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] 2-methylpropanoate
• InChI: InChI=1S/C15H22O4/c1-10(2)14(17)19-13-8-11(3)6-7-12(13)15(4,9-16)18-5/h6-8,10,16H,9H2,1-5H3/t15-/m0/s1
• InChI Key: UGEWQMGQUKUQMJ-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.8689	86.89%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8932	89.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6398	63.98%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.8277	82.77%
CYP3A4 substrate	-	0.5727	57.27%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7508	75.08%
CYP2C9 inhibition	-	0.8274	82.74%
CYP2C19 inhibition	-	0.8608	86.08%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	-	0.5449	54.49%
CYP2C8 inhibition	-	0.7861	78.61%
CYP inhibitory promiscuity	-	0.9499	94.99%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9726	97.26%
Eye irritation	-	0.6472	64.72%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9758	97.58%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6110	61.10%
Micronuclear	-	0.8445	84.45%
Hepatotoxicity	+	0.5275	52.75%
skin sensitisation	-	0.6082	60.82%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6818	68.18%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	+	0.5817	58.17%
Androgen receptor binding	+	0.6233	62.33%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6647	66.47%
Aromatase binding	-	0.5284	52.84%
PPAR gamma	+	0.7266	72.66%
Honey bee toxicity	-	0.8821	88.21%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9183	91.83%

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	95.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.49%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.70%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.38%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.34%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.21%	89.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.52%	90.93%
CHEMBL2535	P11166	Glucose transporter	83.46%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.32%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.96%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.86%	96.00%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 163021884
• LOTUS: LTS0231999
• wikiData: Q105272297