1-Furan-2-yl-2-(4-hydroxyphenyl)-ethanone

Details

• Internal ID: d12fb6c7-866d-48bc-8044-7e8a9bdaeccc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone
• SMILES (Canonical): C1=COC(=C1)C(=O)CC2=CC=C(C=C2)O
• SMILES (Isomeric): C1=COC(=C1)C(=O)CC2=CC=C(C=C2)O
• InChI: InChI=1S/C12H10O3/c13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12/h1-7,13H,8H2
• InChI Key: WZMWYILSONYNCF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₃
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.062994177 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• AKOS018658856
• 1-furan-2-yl-2-(4-hydroxyphenyl)-ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8851	88.51%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8139	81.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8815	88.15%
P-glycoprotein inhibitior	-	0.9767	97.67%
P-glycoprotein substrate	-	0.9635	96.35%
CYP3A4 substrate	-	0.6380	63.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7391	73.91%
CYP3A4 inhibition	-	0.9090	90.90%
CYP2C9 inhibition	-	0.9163	91.63%
CYP2C19 inhibition	-	0.6969	69.69%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.5334	53.34%
CYP2C8 inhibition	+	0.4813	48.13%
CYP inhibitory promiscuity	-	0.6830	68.30%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.8354	83.54%
Carcinogenicity (trinary)	Warning	0.4538	45.38%
Eye corrosion	-	0.7293	72.93%
Eye irritation	+	0.9635	96.35%
Skin irritation	+	0.7523	75.23%
Skin corrosion	-	0.8706	87.06%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8267	82.67%
Micronuclear	+	0.5521	55.21%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6480	64.80%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5369	53.69%
Acute Oral Toxicity (c)	III	0.6985	69.85%
Estrogen receptor binding	-	0.4820	48.20%
Androgen receptor binding	-	0.5485	54.85%
Thyroid receptor binding	-	0.6175	61.75%
Glucocorticoid receptor binding	-	0.7224	72.24%
Aromatase binding	+	0.6610	66.10%
PPAR gamma	+	0.6526	65.26%
Honey bee toxicity	-	0.9474	94.74%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4045	40.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.50%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.12%	91.11%
CHEMBL2954	P25774	Cathepsin S	85.53%	95.60%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.65%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.32%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.90%	95.50%

Plants that contains it

• Gastrodia elata

Cross-Links

• PubChem: 80097762
• LOTUS: LTS0018400
• wikiData: Q105323336