(2,3-Dimethyl-4-oxoquinolin-1-yl)methyl acetate

Details

• Internal ID: 1624105d-ca30-4e1b-8b9a-72183e00930d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: (2,3-dimethyl-4-oxoquinolin-1-yl)methyl acetate
• SMILES (Canonical): CC1=C(N(C2=CC=CC=C2C1=O)COC(=O)C)C
• SMILES (Isomeric): CC1=C(N(C2=CC=CC=C2C1=O)COC(=O)C)C
• InChI: InChI=1S/C14H15NO3/c1-9-10(2)15(8-18-11(3)16)13-7-5-4-6-12(13)14(9)17/h4-7H,8H2,1-3H3
• InChI Key: SQUSWYXGOCEOEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₃
• Molecular Weight: 245.27 g/mol
• Exact Mass: 245.10519334 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.14
• 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	+	0.9449	94.49%
Caco-2	+	0.8264	82.64%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6197	61.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8316	83.16%
BSEP inhibitior	-	0.5266	52.66%
P-glycoprotein inhibitior	-	0.9476	94.76%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	+	0.5569	55.69%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.9123	91.23%
CYP3A4 inhibition	+	0.5533	55.33%
CYP2C9 inhibition	-	0.6533	65.33%
CYP2C19 inhibition	+	0.6219	62.19%
CYP2D6 inhibition	-	0.7299	72.99%
CYP1A2 inhibition	+	0.7378	73.78%
CYP2C8 inhibition	-	0.7487	74.87%
CYP inhibitory promiscuity	+	0.8831	88.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9026	90.26%
Carcinogenicity (trinary)	Non-required	0.5343	53.43%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.6461	64.61%
Skin irritation	-	0.8291	82.91%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6907	69.07%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6373	63.73%
Acute Oral Toxicity (c)	III	0.6996	69.96%
Estrogen receptor binding	+	0.6116	61.16%
Androgen receptor binding	-	0.6031	60.31%
Thyroid receptor binding	-	0.7997	79.97%
Glucocorticoid receptor binding	-	0.5889	58.89%
Aromatase binding	+	0.5459	54.59%
PPAR gamma	-	0.7642	76.42%
Honey bee toxicity	-	0.9492	94.92%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9301	93.01%

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	96.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.15%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.22%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.09%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.73%	93.65%

Plants that contains it

• Boronia lanceolata

Cross-Links

• PubChem: 86170451
• LOTUS: LTS0036462
• wikiData: Q105258616