[4-(2-Hydroxybut-3-ynoxy)phenyl]methyl acetate

Details

• Internal ID: bd90989c-c0d2-4048-94c5-c7bc0bd5fe68
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [4-(2-hydroxybut-3-ynoxy)phenyl]methyl acetate
• InChI: InChI=1S/C13H14O4/c1-3-12(15)9-17-13-6-4-11(5-7-13)8-16-10(2)14/h1,4-7,12,15H,8-9H2,2H3
• InChI Key: HPYUVJOUOVWPNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.5490	54.90%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8910	89.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4916	49.16%
P-glycoprotein inhibitior	-	0.9750	97.50%
P-glycoprotein substrate	-	0.9184	91.84%
CYP3A4 substrate	-	0.5189	51.89%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7975	79.75%
CYP3A4 inhibition	-	0.9367	93.67%
CYP2C9 inhibition	-	0.9581	95.81%
CYP2C19 inhibition	-	0.9649	96.49%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.8592	85.92%
CYP2C8 inhibition	-	0.7780	77.80%
CYP inhibitory promiscuity	-	0.9265	92.65%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.7324	73.24%
Carcinogenicity (trinary)	Non-required	0.6742	67.42%
Eye corrosion	-	0.9331	93.31%
Eye irritation	-	0.5252	52.52%
Skin irritation	+	0.4937	49.37%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4882	48.82%
Micronuclear	-	0.7655	76.55%
Hepatotoxicity	+	0.5072	50.72%
skin sensitisation	-	0.6965	69.65%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7037	70.37%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	+	0.5378	53.78%
Androgen receptor binding	+	0.6328	63.28%
Thyroid receptor binding	-	0.7269	72.69%
Glucocorticoid receptor binding	-	0.5821	58.21%
Aromatase binding	+	0.5660	56.60%
PPAR gamma	-	0.6230	62.30%
Honey bee toxicity	-	0.8697	86.97%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.8086	80.86%

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	97.73%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.72%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.57%	95.50%
CHEMBL4208	P20618	Proteasome component C5	88.09%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.59%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.46%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.11%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.82%	92.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.20%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.80%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069168
• LOTUS: LTS0189838
• wikiData: Q104970620