2-acetyl-1H-quinazolin-4-one

Details

• Internal ID: 1e05e43e-d18b-49b3-b51c-9b9f04eeecad
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-acetyl-1H-quinazolin-4-one
• InChI: InChI=1S/C10H8N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-5H,1H3,(H,11,12,14)
• InChI Key: WBCWEMVXRHQIBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O₂
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.058577502 g/mol
• Topological Polar Surface Area (TPSA): 58.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8287	82.87%
Blood Brain Barrier	+	0.9379	93.79%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7348	73.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7777	77.77%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.9523	95.23%
CYP3A4 substrate	-	0.5351	53.51%
CYP2C9 substrate	+	0.6017	60.17%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.9755	97.55%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6088	60.88%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	+	0.9277	92.77%
CYP2C8 inhibition	-	0.8423	84.23%
CYP inhibitory promiscuity	-	0.8661	86.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8923	89.23%
Carcinogenicity (trinary)	Non-required	0.6350	63.50%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.5931	59.31%
Skin irritation	-	0.9102	91.02%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7868	78.68%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6501	65.01%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5681	56.81%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	-	0.7039	70.39%
Androgen receptor binding	-	0.7557	75.57%
Thyroid receptor binding	-	0.6472	64.72%
Glucocorticoid receptor binding	-	0.6999	69.99%
Aromatase binding	+	0.6125	61.25%
PPAR gamma	-	0.6398	63.98%
Honey bee toxicity	-	0.9872	98.72%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.8910	89.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.85%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.49%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.36%	94.62%
CHEMBL255	P29275	Adenosine A2b receptor	86.00%	98.59%
CHEMBL3524	P56524	Histone deacetylase 4	85.82%	92.97%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.55%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.29%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.37%	98.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.75%	96.39%
CHEMBL1937	Q92769	Histone deacetylase 2	81.56%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.53%	88.56%

Plants that contains it

• Adenocarpus foliolosus

Cross-Links

• PubChem: 63212
• LOTUS: LTS0011868
• wikiData: Q27280852