[(2R)-2-ethoxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate

Details

• Internal ID: 5e1d9caf-5dd3-45ae-907e-f236499fed6b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: [(2R)-2-ethoxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate
• SMILES (Canonical): CCOC(C)(COC(=O)C(C)C)C1=C(C=C(C=C1)C)O
• SMILES (Isomeric): CCO[C@@](C)(COC(=O)C(C)C)C1=C(C=C(C=C1)C)O
• InChI: InChI=1S/C16H24O4/c1-6-20-16(5,10-19-15(18)11(2)3)13-8-7-12(4)9-14(13)17/h7-9,11,17H,6,10H2,1-5H3/t16-/m0/s1
• InChI Key: UZCZRZLPBUFIME-INIZCTEOSA-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	+	0.9846	98.46%
Caco-2	+	0.7630	76.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9036	90.36%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5694	56.94%
P-glycoprotein inhibitior	-	0.8748	87.48%
P-glycoprotein substrate	-	0.8853	88.53%
CYP3A4 substrate	-	0.5430	54.30%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.5334	53.34%
CYP2C19 inhibition	-	0.6545	65.45%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	+	0.5895	58.95%
CYP2C8 inhibition	-	0.7564	75.64%
CYP inhibitory promiscuity	-	0.8013	80.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7623	76.23%
Carcinogenicity (trinary)	Non-required	0.5061	50.61%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.5400	54.00%
Skin irritation	-	0.8285	82.85%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6372	63.72%
Micronuclear	-	0.8586	85.86%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.5803	58.03%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5286	52.86%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6482	64.82%
Acute Oral Toxicity (c)	III	0.6956	69.56%
Estrogen receptor binding	+	0.6848	68.48%
Androgen receptor binding	+	0.7378	73.78%
Thyroid receptor binding	-	0.5050	50.50%
Glucocorticoid receptor binding	-	0.5926	59.26%
Aromatase binding	-	0.5159	51.59%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.34%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.34%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.71%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.04%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.73%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.03%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.06%	86.33%

Plants that contains it

• Schizogyne glaberrima

Cross-Links

• PubChem: 163071655
• LOTUS: LTS0079273
• wikiData: Q105282112