1,4-Cyclohex-2-enedione

Details

• Internal ID: d108932d-19e7-4536-8840-8f64908b0d17
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: cyclohex-2-ene-1,4-dione
• InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2
• InChI Key: GPMMYQITJVUZAT-UHFFFAOYSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₂
• Molecular Weight: 110.11 g/mol
• Exact Mass: 110.036779430 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,4-Cyclohex-2-enedione
• DTXSID40196370
• RefChem:73170
• DTXCID50118861
• GPMMYQITJVUZAT-UHFFFAOYSA-N
• 2-Cyclohexene-1,4-dione
• cyclohex-2-ene-1,4-dione
• dihydro-quinone
• Cyclohex-2-en-1,4-dion
• 2-Cyclohexene-1,4-dione #
• SCHEMBL451440
• AKOS006278156
• DB-240149

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8235	82.35%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7379	73.79%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.9861	98.61%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9582	95.82%
P-glycoprotein inhibitior	-	0.9902	99.02%
P-glycoprotein substrate	-	0.9978	99.78%
CYP3A4 substrate	-	0.8178	81.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8034	80.34%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.9033	90.33%
CYP2C19 inhibition	-	0.9189	91.89%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8773	87.73%
CYP2C8 inhibition	-	0.9985	99.85%
CYP inhibitory promiscuity	-	0.9367	93.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7464	74.64%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	+	0.9614	96.14%
Eye irritation	+	0.9870	98.70%
Skin irritation	+	0.8337	83.37%
Skin corrosion	-	0.7778	77.78%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7905	79.05%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.7752	77.52%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5788	57.88%
Acute Oral Toxicity (c)	II	0.7370	73.70%
Estrogen receptor binding	-	0.9657	96.57%
Androgen receptor binding	-	0.9160	91.60%
Thyroid receptor binding	-	0.9276	92.76%
Glucocorticoid receptor binding	-	0.9089	90.89%
Aromatase binding	-	0.8626	86.26%
PPAR gamma	-	0.8516	85.16%
Honey bee toxicity	-	0.9487	94.87%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.7472	74.72%

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	89.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.89%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.38%	98.95%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 138275
• NPASS: NPC75086