Phenol, 2-butyl-6-methoxy-

Details

• Internal ID: 0f7f2463-c80f-4b7b-b6bd-930683075170
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-butyl-6-methoxyphenol
• SMILES (Canonical): CCCCC1=C(C(=CC=C1)OC)O
• SMILES (Isomeric): CCCCC1=C(C(=CC=C1)OC)O
• InChI: InChI=1S/C11H16O2/c1-3-4-6-9-7-5-8-10(13-2)11(9)12/h5,7-8,12H,3-4,6H2,1-2H3
• InChI Key: DJENHUUHOGXXCB-UHFFFAOYSA-N
• Popularity: 315 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 130223-24-4
• SCHEMBL59746
• DTXSID30474639

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9448	94.48%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8582	85.82%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9230	92.30%
P-glycoprotein inhibitior	-	0.9765	97.65%
P-glycoprotein substrate	-	0.5212	52.12%
CYP3A4 substrate	-	0.5408	54.08%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.8974	89.74%
CYP2C9 inhibition	-	0.7132	71.32%
CYP2C19 inhibition	-	0.5346	53.46%
CYP2D6 inhibition	-	0.7500	75.00%
CYP1A2 inhibition	+	0.7641	76.41%
CYP2C8 inhibition	+	0.7465	74.65%
CYP inhibitory promiscuity	-	0.6058	60.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7020	70.20%
Carcinogenicity (trinary)	Non-required	0.5861	58.61%
Eye corrosion	+	0.5473	54.73%
Eye irritation	+	0.8371	83.71%
Skin irritation	+	0.5928	59.28%
Skin corrosion	+	0.6606	66.06%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4801	48.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	+	0.8317	83.17%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6165	61.65%
Acute Oral Toxicity (c)	III	0.8421	84.21%
Estrogen receptor binding	+	0.5379	53.79%
Androgen receptor binding	-	0.6667	66.67%
Thyroid receptor binding	-	0.6369	63.69%
Glucocorticoid receptor binding	-	0.6699	66.99%
Aromatase binding	-	0.8598	85.98%
PPAR gamma	-	0.6508	65.08%
Honey bee toxicity	-	0.9853	98.53%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6532	65.32%
Fish aquatic toxicity	+	0.9101	91.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.23%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	88.68%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	86.48%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.69%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.37%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.75%	92.08%
CHEMBL2535	P11166	Glucose transporter	83.09%	98.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.63%	94.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.70%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11954184
• LOTUS: LTS0095846
• wikiData: Q82304720