4-Butyl-2,6-dimethoxyphenol

Details

• Internal ID: 44d4e657-c1b0-4ea4-add6-0edab5b88282
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-butyl-2,6-dimethoxyphenol
• SMILES (Canonical): CCCCC1=CC(=C(C(=C1)OC)O)OC
• SMILES (Isomeric): CCCCC1=CC(=C(C(=C1)OC)O)OC
• InChI: InChI=1S/C12H18O3/c1-4-5-6-9-7-10(14-2)12(13)11(8-9)15-3/h7-8,13H,4-6H2,1-3H3
• InChI Key: FLUCNFPMPXHPSX-UHFFFAOYSA-N
• Popularity: 92 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 97678-78-9
• DTXSID10552444
• RefChem:98243
• DTXCID40503227
• SCHEMBL256697
• SCHEMBL7702951
• SCHEMBL12077054

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.9245	92.45%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8237	82.37%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.7101	71.01%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9357	93.57%
P-glycoprotein substrate	-	0.5392	53.92%
CYP3A4 substrate	-	0.5584	55.84%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.9400	94.00%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.7058	70.58%
CYP2D6 inhibition	-	0.8734	87.34%
CYP1A2 inhibition	+	0.5325	53.25%
CYP2C8 inhibition	+	0.8337	83.37%
CYP inhibitory promiscuity	-	0.7641	76.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	-	0.6922	69.22%
Eye irritation	+	0.9131	91.31%
Skin irritation	-	0.5917	59.17%
Skin corrosion	-	0.7885	78.85%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6679	66.79%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7341	73.41%
skin sensitisation	+	0.6267	62.67%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.8045	80.45%
Acute Oral Toxicity (c)	III	0.8380	83.80%
Estrogen receptor binding	+	0.5446	54.46%
Androgen receptor binding	-	0.6015	60.15%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	-	0.5836	58.36%
Aromatase binding	-	0.7281	72.81%
PPAR gamma	-	0.5975	59.75%
Honey bee toxicity	-	0.9804	98.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6284	62.84%
Fish aquatic toxicity	+	0.9109	91.09%

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	96.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.43%	92.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.05%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.85%	94.45%

Plants that contains it

• Gossypium hirsutum

Cross-Links

• PubChem: 13915427
• LOTUS: LTS0111170
• wikiData: Q82432697