1-[4-(2-Hydroxyethyl)phenoxy]-3-methylbut-3-en-2-ol

Details

• Internal ID: 7c23ff58-d942-4cc5-ba73-147e47c2601a
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 1-[4-(2-hydroxyethyl)phenoxy]-3-methylbut-3-en-2-ol
• SMILES (Canonical): CC(=C)C(COC1=CC=C(C=C1)CCO)O
• SMILES (Isomeric): CC(=C)C(COC1=CC=C(C=C1)CCO)O
• InChI: InChI=1S/C13H18O3/c1-10(2)13(15)9-16-12-5-3-11(4-6-12)7-8-14/h3-6,13-15H,1,7-9H2,2H3
• InChI Key: XOKNJGSBLIKARH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7765	77.65%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7935	79.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8982	89.82%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5417	54.17%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.7979	79.79%
CYP3A4 substrate	-	0.5423	54.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3965	39.65%
CYP3A4 inhibition	-	0.6672	66.72%
CYP2C9 inhibition	-	0.8510	85.10%
CYP2C19 inhibition	-	0.6832	68.32%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	-	0.6521	65.21%
CYP2C8 inhibition	-	0.8043	80.43%
CYP inhibitory promiscuity	-	0.6938	69.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6804	68.04%
Eye corrosion	-	0.9481	94.81%
Eye irritation	+	0.5634	56.34%
Skin irritation	-	0.6874	68.74%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5972	59.72%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	-	0.6268	62.68%
skin sensitisation	+	0.6493	64.93%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6799	67.99%
Acute Oral Toxicity (c)	III	0.6753	67.53%
Estrogen receptor binding	+	0.6268	62.68%
Androgen receptor binding	-	0.5570	55.70%
Thyroid receptor binding	+	0.5329	53.29%
Glucocorticoid receptor binding	-	0.6806	68.06%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5932	59.32%
Honey bee toxicity	-	0.8117	81.17%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7650	76.50%
Fish aquatic toxicity	+	0.6877	68.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.45%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.92%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.25%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.23%	91.11%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.42%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.63%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.17%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	83.30%	93.31%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.30%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.93%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.96%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75597612
• LOTUS: LTS0180419
• wikiData: Q104201191