Phenol, 2-methoxy-4-(1-methylethenyl)-

Details

• Internal ID: 7901aef3-b73a-44b8-95c1-46b42b8c7215
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-methoxy-4-prop-1-en-2-ylphenol
• SMILES (Canonical): CC(=C)C1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CC(=C)C1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C10H12O2/c1-7(2)8-4-5-9(11)10(6-8)12-3/h4-6,11H,1H2,2-3H3
• InChI Key: UVMRYBDEERADNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 110346-52-6
• SCHEMBL4649592
• DTXSID70369075
• 2-methoxy-4-(1-methylethenyl)phenol
• 2-methoxy-4-prop-1-en-2-yl-phenol
• A845722

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8386	83.86%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7556	75.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9792	97.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9280	92.80%
P-glycoprotein inhibitior	-	0.9708	97.08%
P-glycoprotein substrate	-	0.9348	93.48%
CYP3A4 substrate	-	0.6713	67.13%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.6643	66.43%
CYP3A4 inhibition	-	0.6779	67.79%
CYP2C9 inhibition	-	0.9022	90.22%
CYP2C19 inhibition	-	0.5312	53.12%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	+	0.5810	58.10%
CYP2C8 inhibition	+	0.6160	61.60%
CYP inhibitory promiscuity	+	0.5530	55.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7149	71.49%
Carcinogenicity (trinary)	Non-required	0.6275	62.75%
Eye corrosion	-	0.6352	63.52%
Eye irritation	+	0.9939	99.39%
Skin irritation	+	0.6615	66.15%
Skin corrosion	-	0.8251	82.51%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6665	66.65%
Micronuclear	-	0.6867	68.67%
Hepatotoxicity	-	0.6178	61.78%
skin sensitisation	+	0.9000	90.00%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4886	48.86%
Acute Oral Toxicity (c)	III	0.8471	84.71%
Estrogen receptor binding	-	0.6493	64.93%
Androgen receptor binding	-	0.7735	77.35%
Thyroid receptor binding	-	0.7504	75.04%
Glucocorticoid receptor binding	-	0.9163	91.63%
Aromatase binding	-	0.7898	78.98%
PPAR gamma	-	0.7401	74.01%
Honey bee toxicity	-	0.9298	92.98%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.9455	94.55%

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	97.01%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.83%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.40%	90.00%
CHEMBL3194	P02766	Transthyretin	87.41%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.90%	96.09%
CHEMBL2535	P11166	Glucose transporter	85.79%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	85.65%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.16%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.43%	97.21%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.20%	93.99%

Plants that contains it

• Laurus nobilis

Cross-Links

• PubChem: 2723653
• LOTUS: LTS0174558
• wikiData: Q82156088