3-Hydroxy-2-methoxy-1-phenylpropan-1-one

Details

• Internal ID: 647f3f74-e824-4855-a160-b08536cea7a5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-hydroxy-2-methoxy-1-phenylpropan-1-one
• SMILES (Canonical): COC(CO)C(=O)C1=CC=CC=C1
• SMILES (Isomeric): COC(CO)C(=O)C1=CC=CC=C1
• InChI: InChI=1S/C10H12O3/c1-13-9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
• InChI Key: PWFBIRXDBRONAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.9028	90.28%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8626	86.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9060	90.60%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9505	95.05%
CYP3A4 substrate	-	0.7117	71.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.9669	96.69%
CYP2C9 inhibition	-	0.9382	93.82%
CYP2C19 inhibition	-	0.7775	77.75%
CYP2D6 inhibition	-	0.9557	95.57%
CYP1A2 inhibition	-	0.6476	64.76%
CYP2C8 inhibition	-	0.8702	87.02%
CYP inhibitory promiscuity	-	0.8873	88.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.7674	76.74%
Eye corrosion	-	0.7038	70.38%
Eye irritation	+	0.9284	92.84%
Skin irritation	+	0.5439	54.39%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7731	77.31%
Micronuclear	-	0.8841	88.41%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.6038	60.38%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6506	65.06%
Acute Oral Toxicity (c)	III	0.5046	50.46%
Estrogen receptor binding	-	0.8831	88.31%
Androgen receptor binding	-	0.6820	68.20%
Thyroid receptor binding	-	0.9097	90.97%
Glucocorticoid receptor binding	-	0.9619	96.19%
Aromatase binding	-	0.9114	91.14%
PPAR gamma	-	0.8345	83.45%
Honey bee toxicity	-	0.9670	96.70%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	-	0.7674	76.74%

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	91.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.88%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.09%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.70%	90.17%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.47%	98.33%
CHEMBL2535	P11166	Glucose transporter	81.01%	98.75%

Plants that contains it

• Virola surinamensis

Cross-Links

• PubChem: 69038053
• LOTUS: LTS0261070
• wikiData: Q105215799