Phenol, 4-methoxy-2-(3-methyl-2-butenyl)-

Details

• Internal ID: 2e58f473-b0ce-458e-b6b7-87625a9199a1
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-methoxy-2-(3-methylbut-2-enyl)phenol
• InChI: InChI=1S/C12H16O2/c1-9(2)4-5-10-8-11(14-3)6-7-12(10)13/h4,6-8,13H,5H2,1-3H3
• InChI Key: GKAOOQRLNNPWFH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• Phenol, 4-methoxy-2-(3-methyl-2-butenyl)-
• CHEMBL508246
• SCHEMBL24804415
• DTXSID50473745

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7377	73.77%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8033	80.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9529	95.29%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7458	74.58%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.9389	93.89%
CYP3A4 substrate	-	0.6699	66.99%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.4334	43.34%
CYP3A4 inhibition	-	0.7413	74.13%
CYP2C9 inhibition	-	0.7332	73.32%
CYP2C19 inhibition	+	0.6343	63.43%
CYP2D6 inhibition	-	0.8074	80.74%
CYP1A2 inhibition	+	0.6165	61.65%
CYP2C8 inhibition	-	0.8676	86.76%
CYP inhibitory promiscuity	+	0.7288	72.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6926	69.26%
Carcinogenicity (trinary)	Non-required	0.7136	71.36%
Eye corrosion	-	0.8762	87.62%
Eye irritation	+	0.9846	98.46%
Skin irritation	-	0.5522	55.22%
Skin corrosion	-	0.8122	81.22%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5501	55.01%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5771	57.71%
skin sensitisation	+	0.7885	78.85%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4498	44.98%
Acute Oral Toxicity (c)	III	0.8241	82.41%
Estrogen receptor binding	+	0.7288	72.88%
Androgen receptor binding	+	0.5564	55.64%
Thyroid receptor binding	-	0.7165	71.65%
Glucocorticoid receptor binding	-	0.6355	63.55%
Aromatase binding	-	0.5944	59.44%
PPAR gamma	-	0.5220	52.20%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.41%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.85%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.43%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.77%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.30%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.98%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.38%	85.30%
CHEMBL226	P30542	Adenosine A1 receptor	81.28%	95.93%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.19%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11819902
• LOTUS: LTS0109474
• wikiData: Q82303351