Phenol, 5-allyl-2-methoxy-, acetate

Details

• Internal ID: 283a75cd-746c-490b-8582-5d1b8ce1f562
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2-methoxy-5-prop-2-enylphenyl) acetate
• InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(14-3)12(8-10)15-9(2)13/h4,6-8H,1,5H2,2-3H3
• InChI Key: ITFUXZJPFSNXBV-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 1941-09-9
• RefChem:1094922
• 5-Allyl-2-methoxyphenol acetate
• 3-Allyl-6-methoxyphenyl acetate
• 2-Methoxy-5-(prop-2-en-1-yl)phenyl acetate
• SCHEMBL16679994
• DTXSID80941124
• ITFUXZJPFSNXBV-UHFFFAOYSA-N
• 5-Allyl-2-methoxyphenyl acetate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7554	75.54%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8711	87.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9284	92.84%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5622	56.22%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8318	83.18%
CYP3A4 substrate	-	0.5627	56.27%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.7406	74.06%
CYP2C9 inhibition	-	0.8912	89.12%
CYP2C19 inhibition	-	0.5839	58.39%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.5728	57.28%
CYP2C8 inhibition	+	0.6655	66.55%
CYP inhibitory promiscuity	+	0.5128	51.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6964	69.64%
Carcinogenicity (trinary)	Non-required	0.6079	60.79%
Eye corrosion	+	0.6816	68.16%
Eye irritation	+	0.8638	86.38%
Skin irritation	+	0.5512	55.12%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4911	49.11%
Micronuclear	-	0.6316	63.16%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	-	0.8601	86.01%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.8552	85.52%
Estrogen receptor binding	-	0.7413	74.13%
Androgen receptor binding	-	0.8835	88.35%
Thyroid receptor binding	-	0.8349	83.49%
Glucocorticoid receptor binding	-	0.7341	73.41%
Aromatase binding	-	0.5569	55.69%
PPAR gamma	-	0.8789	87.89%
Honey bee toxicity	-	0.7140	71.40%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5752	57.52%
Fish aquatic toxicity	+	0.9858	98.58%

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	96.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.08%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.06%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.36%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.21%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.18%	96.95%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.91%	97.88%
CHEMBL4208	P20618	Proteasome component C5	82.84%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%

Plants that contains it

• Thymus camphoratus

Cross-Links

• PubChem: 596380
• LOTUS: LTS0196560
• wikiData: Q82917904