1-Methyl-3-(2-phenylethyl)-2,4(1H,3H)-quinazolinedione

Details

• Internal ID: 68ba4d49-6487-46ad-9821-d4de79a5419a
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 1-methyl-3-(2-phenylethyl)quinazoline-2,4-dione
• InChI: InChI=1S/C17H16N2O2/c1-18-15-10-6-5-9-14(15)16(20)19(17(18)21)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
• InChI Key: VJWBYNSMAFYKPV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂O₂
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.121177757 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 75652-62-9
• 1-methyl-3-(2'-phenylethyl)-1h,3h-quinazoline-2,4-dione
• 1-Methyl-3-(2-phenylethyl)-2,4(1H,3H)-quinazolinedione
• 1-Methyl-3-(2-phenylethyl)quinazoline-2,4(1H,3H)-dione
• InChI=1/C17H16N2O2/c1-18-15-10-6-5-9-14(15)16(20)19(17(18)21)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.8968	89.68%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8838	88.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5928	59.28%
BSEP inhibitior	+	0.5795	57.95%
P-glycoprotein inhibitior	-	0.8814	88.14%
P-glycoprotein substrate	-	0.7667	76.67%
CYP3A4 substrate	+	0.5564	55.64%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	+	0.6235	62.35%
CYP2C19 inhibition	+	0.5806	58.06%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.5800	58.00%
CYP2C8 inhibition	-	0.8774	87.74%
CYP inhibitory promiscuity	-	0.5361	53.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9240	92.40%
Skin irritation	-	0.8634	86.34%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4426	44.26%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6503	65.03%
skin sensitisation	-	0.9096	90.96%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7724	77.24%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	+	0.7807	78.07%
Androgen receptor binding	-	0.5231	52.31%
Thyroid receptor binding	-	0.5583	55.83%
Glucocorticoid receptor binding	-	0.7174	71.74%
Aromatase binding	+	0.6526	65.26%
PPAR gamma	-	0.7847	78.47%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.7592	75.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.85%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	97.00%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.69%	93.99%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.69%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.04%	94.62%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.56%	100.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.05%	92.67%
CHEMBL240	Q12809	HERG	80.25%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	80.15%	94.73%

Plants that contains it

• Zanthoxylum arborescens

Cross-Links

• PubChem: 11990188
• LOTUS: LTS0007090
• wikiData: Q105287558