[1-(4-Hydroxyphenyl)-5-methyl-3-oxohexan-2-yl] acetate

Details

• Internal ID: b85fef76-0f7c-4ae6-b254-25845da9dded
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: [1-(4-hydroxyphenyl)-5-methyl-3-oxohexan-2-yl] acetate
• InChI: InChI=1S/C15H20O4/c1-10(2)8-14(18)15(19-11(3)16)9-12-4-6-13(17)7-5-12/h4-7,10,15,17H,8-9H2,1-3H3
• InChI Key: MBBUAYGAOIYKHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.7715	77.15%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9132	91.32%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.8831	88.31%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8108	81.08%
P-glycoprotein inhibitior	-	0.9301	93.01%
P-glycoprotein substrate	-	0.7611	76.11%
CYP3A4 substrate	-	0.5372	53.72%
CYP2C9 substrate	+	0.5862	58.62%
CYP2D6 substrate	-	0.8202	82.02%
CYP3A4 inhibition	-	0.7221	72.21%
CYP2C9 inhibition	-	0.7107	71.07%
CYP2C19 inhibition	-	0.8584	85.84%
CYP2D6 inhibition	-	0.8970	89.70%
CYP1A2 inhibition	-	0.8501	85.01%
CYP2C8 inhibition	-	0.7783	77.83%
CYP inhibitory promiscuity	-	0.9537	95.37%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6635	66.35%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.9454	94.54%
Eye irritation	-	0.7272	72.72%
Skin irritation	-	0.9039	90.39%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4316	43.16%
Micronuclear	-	0.7725	77.25%
Hepatotoxicity	-	0.5194	51.94%
skin sensitisation	-	0.6593	65.93%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6497	64.97%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4763	47.63%
Acute Oral Toxicity (c)	III	0.7902	79.02%
Estrogen receptor binding	-	0.7720	77.20%
Androgen receptor binding	+	0.6535	65.35%
Thyroid receptor binding	-	0.8982	89.82%
Glucocorticoid receptor binding	-	0.8116	81.16%
Aromatase binding	-	0.5972	59.72%
PPAR gamma	-	0.7068	70.68%
Honey bee toxicity	-	0.8610	86.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	+	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.48%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.94%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.49%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.95%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.08%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.49%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.94%	83.10%
CHEMBL1255126	O15151	Protein Mdm4	81.62%	90.20%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.83%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75231791
• LOTUS: LTS0047475
• wikiData: Q105160639