4-Acetyl hydroquinone

Details

• Internal ID: af7d7439-1173-4538-a445-2fcc5c8c4cf4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-hydroxy ketones
• IUPAC Name: 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)ethanone
• SMILES (Canonical): CC(=O)C1(CC=C(C=C1)O)O
• SMILES (Isomeric): CC(=O)C1(CC=C(C=C1)O)O
• InChI: InChI=1S/C8H10O3/c1-6(9)8(11)4-2-7(10)3-5-8/h2-4,10-11H,5H2,1H3
• InChI Key: GPOKHYOSVNDYPR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₃
• Molecular Weight: 154.16 g/mol
• Exact Mass: 154.062994177 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL6462513

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7740	77.40%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8456	84.56%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9652	96.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9536	95.36%
P-glycoprotein inhibitior	-	0.9918	99.18%
P-glycoprotein substrate	-	0.9216	92.16%
CYP3A4 substrate	-	0.5917	59.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8329	83.29%
CYP3A4 inhibition	-	0.9567	95.67%
CYP2C9 inhibition	-	0.9135	91.35%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.9372	93.72%
CYP2C8 inhibition	-	0.9676	96.76%
CYP inhibitory promiscuity	-	0.9543	95.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8046	80.46%
Carcinogenicity (trinary)	Non-required	0.5823	58.23%
Eye corrosion	-	0.8220	82.20%
Eye irritation	+	0.9902	99.02%
Skin irritation	+	0.6692	66.92%
Skin corrosion	-	0.6839	68.39%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9181	91.81%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.7744	77.44%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.7028	70.28%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	-	0.9404	94.04%
Androgen receptor binding	-	0.6979	69.79%
Thyroid receptor binding	-	0.8924	89.24%
Glucocorticoid receptor binding	-	0.6832	68.32%
Aromatase binding	-	0.7683	76.83%
PPAR gamma	-	0.9056	90.56%
Honey bee toxicity	-	0.9798	97.98%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4480	44.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.31%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.89%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.16%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.32%	83.82%

Plants that contains it

• Ferulago aucherii

Cross-Links

• PubChem: 69788193
• LOTUS: LTS0257827
• wikiData: Q105015030