2-benzyl-1H-quinazolin-4-one

Details

• Internal ID: a513042f-b1c1-46a1-85e1-b0f666b44856
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-benzyl-1H-quinazolin-4-one
• InChI: InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
• InChI Key: ZDUVLDCZFKNYHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂N₂O
• Molecular Weight: 236.27 g/mol
• Exact Mass: 236.094963011 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.6760	67.60%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6284	62.84%
P-glycoprotein inhibitior	-	0.9225	92.25%
P-glycoprotein substrate	-	0.9430	94.30%
CYP3A4 substrate	-	0.5626	56.26%
CYP2C9 substrate	-	0.7501	75.01%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8905	89.05%
CYP2C9 inhibition	-	0.8039	80.39%
CYP2C19 inhibition	-	0.8245	82.45%
CYP2D6 inhibition	-	0.8740	87.40%
CYP1A2 inhibition	+	0.9092	90.92%
CYP2C8 inhibition	-	0.6695	66.95%
CYP inhibitory promiscuity	-	0.5345	53.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8823	88.23%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.7263	72.63%
Skin irritation	-	0.8657	86.57%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6561	65.61%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6876	68.76%
skin sensitisation	-	0.8283	82.83%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6305	63.05%
Acute Oral Toxicity (c)	III	0.6896	68.96%
Estrogen receptor binding	+	0.8776	87.76%
Androgen receptor binding	-	0.6056	60.56%
Thyroid receptor binding	+	0.6546	65.46%
Glucocorticoid receptor binding	+	0.7165	71.65%
Aromatase binding	+	0.9599	95.99%
PPAR gamma	+	0.7698	76.98%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.8740	87.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.47%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.24%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.90%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.56%	95.50%
CHEMBL1781	P11387	DNA topoisomerase I	86.94%	97.00%
CHEMBL1952	P04818	Thymidylate synthase	85.57%	93.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.16%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.11%	94.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.12%	92.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.96%	96.67%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.55%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 63121
• LOTUS: LTS0206276
• wikiData: Q27106779