2-Benzyl-3-methylquinazolin-4-one

Details

• Internal ID: f32b62cc-2181-4266-8f62-068ded7e9d69
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-benzyl-3-methylquinazolin-4-one
• SMILES (Canonical): CN1C(=NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
• SMILES (Isomeric): CN1C(=NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
• InChI: InChI=1S/C16H14N2O/c1-18-15(11-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16(18)19/h2-10H,11H2,1H3
• InChI Key: JGSQZCHIKVHDQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄N₂O
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.110613074 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7475	74.75%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7113	71.13%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5319	53.19%
BSEP inhibitior	+	0.6359	63.59%
P-glycoprotein inhibitior	-	0.9015	90.15%
P-glycoprotein substrate	-	0.9024	90.24%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6359	63.59%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.7699	76.99%
CYP2C9 inhibition	-	0.7186	71.86%
CYP2C19 inhibition	-	0.8094	80.94%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	+	0.5101	51.01%
CYP2C8 inhibition	-	0.8270	82.70%
CYP inhibitory promiscuity	-	0.5288	52.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6632	66.32%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9630	96.30%
Skin irritation	-	0.8125	81.25%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	+	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6507	65.07%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8857	88.57%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7063	70.63%
Acute Oral Toxicity (c)	II	0.6324	63.24%
Estrogen receptor binding	+	0.8582	85.82%
Androgen receptor binding	-	0.6555	65.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7054	70.54%
Aromatase binding	+	0.8610	86.10%
PPAR gamma	+	0.6059	60.59%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.6358	63.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL240	Q12809	HERG	90.68%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.11%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.82%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.49%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.47%	92.67%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	87.56%	87.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.71%	94.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	86.30%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.68%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	83.18%	91.49%
CHEMBL255	P29275	Adenosine A2b receptor	82.13%	98.59%
CHEMBL1781	P11387	DNA topoisomerase I	81.90%	97.00%

Plants that contains it

• Centaurea iberica

Cross-Links

• PubChem: 12246253
• LOTUS: LTS0190129
• wikiData: Q105127686