Ethyl 2-(2-hydroxyphenyl)-2-oxoacetate

Details

• Internal ID: f4d6dbc4-3b41-4fdb-ac15-7995ec3a2db5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: ethyl 2-(2-hydroxyphenyl)-2-oxoacetate
• SMILES (Canonical): CCOC(=O)C(=O)C1=CC=CC=C1O
• SMILES (Isomeric): CCOC(=O)C(=O)C1=CC=CC=C1O
• InChI: InChI=1S/C10H10O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h3-6,11H,2H2,1H3
• InChI Key: AHIQFGJYCGHEEQ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 40785-55-5
• SCHEMBL7027565
• Ethyl2-(2-hydroxyphenyl)-2-oxoacetate
• EN300-191420

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.6277	62.77%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9319	93.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9712	97.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8469	84.69%
P-glycoprotein inhibitior	-	0.9822	98.22%
P-glycoprotein substrate	-	0.9806	98.06%
CYP3A4 substrate	-	0.5975	59.75%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9659	96.59%
CYP2C9 inhibition	-	0.6340	63.40%
CYP2C19 inhibition	-	0.8627	86.27%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.8169	81.69%
CYP2C8 inhibition	-	0.7631	76.31%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7037	70.37%
Carcinogenicity (trinary)	Non-required	0.6997	69.97%
Eye corrosion	-	0.9262	92.62%
Eye irritation	+	0.9867	98.67%
Skin irritation	+	0.5543	55.43%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8569	85.69%
Micronuclear	-	0.5287	52.87%
Hepatotoxicity	+	0.5818	58.18%
skin sensitisation	+	0.4788	47.88%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4537	45.37%
Acute Oral Toxicity (c)	III	0.7770	77.70%
Estrogen receptor binding	-	0.4833	48.33%
Androgen receptor binding	+	0.5523	55.23%
Thyroid receptor binding	-	0.7555	75.55%
Glucocorticoid receptor binding	-	0.9001	90.01%
Aromatase binding	-	0.7244	72.44%
PPAR gamma	-	0.6035	60.35%
Honey bee toxicity	-	0.9660	96.60%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8355	83.55%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.02%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.70%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.07%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.32%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.21%	93.65%

Plants that contains it

• Ferula communis

Cross-Links

• PubChem: 10130332
• LOTUS: LTS0191229
• wikiData: Q104912252