Amethysione

Details

• Internal ID: e0c74098-dbc7-4a59-9f85-e0b80fb158fe
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 8-methoxy-3-(2-phenylethyl)-1H-quinazoline-2,4-dione
• InChI: InChI=1S/C17H16N2O3/c1-22-14-9-5-8-13-15(14)18-17(21)19(16(13)20)11-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,21)
• InChI Key: DFYJIDIAHWTUCG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂O₃
• Molecular Weight: 296.32 g/mol
• Exact Mass: 296.11609238 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.7710	77.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9036	90.36%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6046	60.46%
BSEP inhibitior	+	0.6608	66.08%
P-glycoprotein inhibitior	-	0.8056	80.56%
P-glycoprotein substrate	-	0.5218	52.18%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	-	0.5381	53.81%
CYP2C9 inhibition	-	0.6222	62.22%
CYP2C19 inhibition	+	0.5527	55.27%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	+	0.7497	74.97%
CYP2C8 inhibition	-	0.5625	56.25%
CYP inhibitory promiscuity	+	0.7381	73.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9444	94.44%
Skin irritation	-	0.8596	85.96%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6813	68.13%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9359	93.59%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8025	80.25%
Acute Oral Toxicity (c)	III	0.6772	67.72%
Estrogen receptor binding	+	0.8987	89.87%
Androgen receptor binding	+	0.6416	64.16%
Thyroid receptor binding	-	0.6028	60.28%
Glucocorticoid receptor binding	-	0.4754	47.54%
Aromatase binding	+	0.5249	52.49%
PPAR gamma	-	0.6988	69.88%
Honey bee toxicity	-	0.7988	79.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.6819	68.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.81%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.90%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.80%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	94.30%	98.59%
CHEMBL2535	P11166	Glucose transporter	92.68%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	91.96%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.52%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.88%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	88.53%	93.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.44%	91.71%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.41%	92.67%
CHEMBL240	Q12809	HERG	83.80%	89.76%
CHEMBL1914	P06276	Butyrylcholinesterase	83.08%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.86%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132512161
• LOTUS: LTS0158348
• wikiData: Q103818356