(2-Methyl-4-oxoquinolin-1-yl)methyl acetate

Details

• Internal ID: ede1f621-1491-4bcf-99df-73e898a012cf
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: (2-methyl-4-oxoquinolin-1-yl)methyl acetate
• SMILES (Canonical): CC1=CC(=O)C2=CC=CC=C2N1COC(=O)C
• SMILES (Isomeric): CC1=CC(=O)C2=CC=CC=C2N1COC(=O)C
• InChI: InChI=1S/C13H13NO3/c1-9-7-13(16)11-5-3-4-6-12(11)14(9)8-17-10(2)15/h3-7H,8H2,1-2H3
• InChI Key: NOOPPAOIYCLISV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃NO₃
• Molecular Weight: 231.25 g/mol
• Exact Mass: 231.08954328 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 4
• 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	+	0.9705	97.05%
Caco-2	+	0.8066	80.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8633	86.33%
BSEP inhibitior	-	0.6605	66.05%
P-glycoprotein inhibitior	-	0.9595	95.95%
P-glycoprotein substrate	-	0.9085	90.85%
CYP3A4 substrate	+	0.5375	53.75%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.9123	91.23%
CYP3A4 inhibition	+	0.5549	55.49%
CYP2C9 inhibition	-	0.7156	71.56%
CYP2C19 inhibition	+	0.5888	58.88%
CYP2D6 inhibition	-	0.7153	71.53%
CYP1A2 inhibition	+	0.7519	75.19%
CYP2C8 inhibition	-	0.8019	80.19%
CYP inhibitory promiscuity	+	0.8861	88.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9326	93.26%
Carcinogenicity (trinary)	Non-required	0.5236	52.36%
Eye corrosion	-	0.9913	99.13%
Eye irritation	+	0.7175	71.75%
Skin irritation	-	0.8254	82.54%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6689	66.89%
Micronuclear	+	0.7033	70.33%
Hepatotoxicity	+	0.6516	65.16%
skin sensitisation	-	0.8987	89.87%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7451	74.51%
Acute Oral Toxicity (c)	III	0.7405	74.05%
Estrogen receptor binding	+	0.6035	60.35%
Androgen receptor binding	+	0.6299	62.99%
Thyroid receptor binding	-	0.8203	82.03%
Glucocorticoid receptor binding	-	0.6277	62.77%
Aromatase binding	+	0.6513	65.13%
PPAR gamma	-	0.8257	82.57%
Honey bee toxicity	-	0.9547	95.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9220	92.20%

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	96.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.29%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.22%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.01%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.81%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.64%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.66%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.95%	93.65%

Plants that contains it

• Boronia lanceolata

Cross-Links

• PubChem: 86170453
• LOTUS: LTS0019665
• wikiData: Q105182682