2-Methoxy-6-propylphenol

Details

• Internal ID: 5fea532e-a0ec-4b20-91b7-4c33432cbfc0
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-methoxy-6-propylphenol
• InChI: InChI=1S/C10H14O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h4,6-7,11H,3,5H2,1-2H3
• InChI Key: BRNBAXIUWJFENA-UHFFFAOYSA-N
• Popularity: 41 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2-methoxy-6-propylphenol
• SCHEMBL23748452
• DTXSID60554271
• AKOS006331893

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.9180	91.80%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8835	88.35%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9389	93.89%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.6506	65.06%
CYP3A4 substrate	-	0.5929	59.29%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.9316	93.16%
CYP2C9 inhibition	-	0.6955	69.55%
CYP2C19 inhibition	-	0.5299	52.99%
CYP2D6 inhibition	-	0.7709	77.09%
CYP1A2 inhibition	+	0.7355	73.55%
CYP2C8 inhibition	+	0.6147	61.47%
CYP inhibitory promiscuity	-	0.6044	60.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6820	68.20%
Carcinogenicity (trinary)	Non-required	0.5302	53.02%
Eye corrosion	+	0.6624	66.24%
Eye irritation	+	0.9285	92.85%
Skin irritation	+	0.5381	53.81%
Skin corrosion	+	0.5871	58.71%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4487	44.87%
Micronuclear	-	0.9426	94.26%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	+	0.8556	85.56%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.8463	84.63%
Estrogen receptor binding	-	0.8083	80.83%
Androgen receptor binding	-	0.7808	78.08%
Thyroid receptor binding	-	0.8213	82.13%
Glucocorticoid receptor binding	-	0.8521	85.21%
Aromatase binding	-	0.9168	91.68%
PPAR gamma	-	0.8009	80.09%
Honey bee toxicity	-	0.9725	97.25%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8202	82.02%

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	95.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	86.27%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.85%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.11%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.83%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	83.69%	93.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.01%	89.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.92%	94.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.55%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.16%	94.00%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	82.01%	89.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.38%	99.17%

Plants that contains it

• Gossypium hirsutum

Cross-Links

• PubChem: 14009683
• LOTUS: LTS0060857
• wikiData: Q82435205