4-(Butoxymethyl)phenol

Details

• Internal ID: f941a1f6-fd7c-49a6-a69f-6beb06cbc044
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 4-(butoxymethyl)phenol
• SMILES (Canonical): CCCCOCC1=CC=C(C=C1)O
• SMILES (Isomeric): CCCCOCC1=CC=C(C=C1)O
• InChI: InChI=1S/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3
• InChI Key: GGPCJIKQXDNJJY-UHFFFAOYSA-N
• Popularity: 5 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: 2.50
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• Phenol, 4-(butoxymethyl)-
• 57726-27-9
• T6U2MG9X58
• alpha-Butoxy-p-cresol
• UNII-T6U2MG9X58
• 4-butoxymethylphenol
• SCHEMBL1839898
• .ALPHA.-BUTOXY-P-CRESOL
• DTXSID60558032
• CHEBI:193489

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9778	97.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7148	71.48%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8064	80.64%
OATP1B3 inhibitior	+	0.8833	88.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9592	95.92%
P-glycoprotein inhibitior	-	0.9860	98.60%
P-glycoprotein substrate	-	0.8530	85.30%
CYP3A4 substrate	-	0.5795	57.95%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3935	39.35%
CYP3A4 inhibition	-	0.8251	82.51%
CYP2C9 inhibition	-	0.8676	86.76%
CYP2C19 inhibition	+	0.5774	57.74%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	+	0.6941	69.41%
CYP2C8 inhibition	+	0.6368	63.68%
CYP inhibitory promiscuity	-	0.8738	87.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5942	59.42%
Eye corrosion	-	0.6892	68.92%
Eye irritation	+	0.9860	98.60%
Skin irritation	-	0.6566	65.66%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.8961	89.61%
Human Ether-a-go-go-Related Gene inhibition	-	0.4791	47.91%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6841	68.41%
skin sensitisation	+	0.6576	65.76%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7551	75.51%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.4766	47.66%
Acute Oral Toxicity (c)	III	0.8671	86.71%
Estrogen receptor binding	+	0.8740	87.40%
Androgen receptor binding	+	0.6451	64.51%
Thyroid receptor binding	+	0.5301	53.01%
Glucocorticoid receptor binding	-	0.8381	83.81%
Aromatase binding	+	0.5341	53.41%
PPAR gamma	+	0.7518	75.18%
Honey bee toxicity	-	0.9848	98.48%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6332	63.32%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	96.03%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.89%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.62%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.13%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.53%	100.00%

Plants that contains it

• Vanilla planifolia

Cross-Links

• PubChem: 14251857
• LOTUS: LTS0198381
• wikiData: Q82440142