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

Details

• Internal ID: 71ea47be-4bd6-46b2-8168-d99eb5098e67
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: (2,3-dimethyl-4-oxoquinolin-1-yl) acetate
• SMILES (Canonical): CC1=C(N(C2=CC=CC=C2C1=O)OC(=O)C)C
• SMILES (Isomeric): CC1=C(N(C2=CC=CC=C2C1=O)OC(=O)C)C
• InChI: InChI=1S/C13H13NO3/c1-8-9(2)14(17-10(3)15)12-7-5-4-6-11(12)13(8)16/h4-7H,1-3H3
• InChI Key: NNNAJMKLRHUXFR-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: 2.50
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.7939	79.39%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7061	70.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8423	84.23%
P-glycoprotein inhibitior	-	0.9025	90.25%
P-glycoprotein substrate	-	0.9116	91.16%
CYP3A4 substrate	+	0.5303	53.03%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.9135	91.35%
CYP3A4 inhibition	-	0.8395	83.95%
CYP2C9 inhibition	-	0.7817	78.17%
CYP2C19 inhibition	-	0.7376	73.76%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8966	89.66%
CYP inhibitory promiscuity	-	0.6109	61.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8626	86.26%
Carcinogenicity (trinary)	Non-required	0.4583	45.83%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.5446	54.46%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7338	73.38%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8952	89.52%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5231	52.31%
Acute Oral Toxicity (c)	III	0.7043	70.43%
Estrogen receptor binding	-	0.5908	59.08%
Androgen receptor binding	-	0.6079	60.79%
Thyroid receptor binding	-	0.6313	63.13%
Glucocorticoid receptor binding	-	0.7450	74.50%
Aromatase binding	+	0.5496	54.96%
PPAR gamma	-	0.8495	84.95%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9278	92.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.00%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.95%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.25%	96.09%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.15%	96.47%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.14%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.29%	91.11%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	80.73%	100.00%

Plants that contains it

• Boronia lanceolata

Cross-Links

• PubChem: 163192560
• LOTUS: LTS0157055
• wikiData: Q105182216