2-(4-hydroxybenzoyl)-1H-quinazolin-4-one

Details

• Internal ID: 1b7cb065-3ed6-46c9-93c9-1f8ee25c3062
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: 2-(4-hydroxybenzoyl)-1H-quinazolin-4-one
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)C3=CC=C(C=C3)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)C3=CC=C(C=C3)O
• InChI: InChI=1S/C15H10N2O3/c18-10-7-5-9(6-8-10)13(19)14-16-12-4-2-1-3-11(12)15(20)17-14/h1-8,18H,(H,16,17,20)
• InChI Key: RGJAZQRSYANVPX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀N₂O₃
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.06914219 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.6611	66.11%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6997	69.97%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5851	58.51%
P-glycoprotein inhibitior	-	0.8891	88.91%
P-glycoprotein substrate	-	0.8953	89.53%
CYP3A4 substrate	-	0.5119	51.19%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.9594	95.94%
CYP2C9 inhibition	+	0.6326	63.26%
CYP2C19 inhibition	+	0.6742	67.42%
CYP2D6 inhibition	-	0.7820	78.20%
CYP1A2 inhibition	+	0.6980	69.80%
CYP2C8 inhibition	+	0.7860	78.60%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8823	88.23%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.9949	99.49%
Eye irritation	+	0.7079	70.79%
Skin irritation	-	0.8973	89.73%
Skin corrosion	-	0.9830	98.30%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9145	91.45%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	-	0.9354	93.54%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5729	57.29%
Acute Oral Toxicity (c)	III	0.6935	69.35%
Estrogen receptor binding	+	0.8986	89.86%
Androgen receptor binding	+	0.8733	87.33%
Thyroid receptor binding	+	0.5641	56.41%
Glucocorticoid receptor binding	+	0.9144	91.44%
Aromatase binding	+	0.9416	94.16%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.9683	96.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8085	80.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.72%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.47%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.04%	94.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.02%	93.10%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.26%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.89%	93.99%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.78%	94.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.32%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.29%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.01%	89.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53356218
• LOTUS: LTS0026194
• wikiData: Q27136603