7-methoxy-4-oxo-3H-quinoline-2-carboxylic acid

Details

• Internal ID: 6879970a-b8cf-42a3-96b1-6a72728258cc
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 7-methoxy-4-oxo-3H-quinoline-2-carboxylic acid
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-7-8(4-6)12-9(11(14)15)5-10(7)13/h2-4H,5H2,1H3,(H,14,15)
• InChI Key: XZBXJNXJRGHHOZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉NO₄
• Molecular Weight: 219.19 g/mol
• Exact Mass: 219.05315777 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	-	0.6497	64.97%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8029	80.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9557	95.57%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	-	0.7145	71.45%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9276	92.76%
CYP3A4 substrate	-	0.5593	55.93%
CYP2C9 substrate	-	0.5830	58.30%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	+	0.5381	53.81%
CYP2C9 inhibition	-	0.7519	75.19%
CYP2C19 inhibition	-	0.8551	85.51%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	+	0.7185	71.85%
CYP2C8 inhibition	-	0.9013	90.13%
CYP inhibitory promiscuity	-	0.8936	89.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8237	82.37%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.8336	83.36%
Skin irritation	-	0.7853	78.53%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8660	86.60%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	-	0.9059	90.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6014	60.14%
Acute Oral Toxicity (c)	III	0.7121	71.21%
Estrogen receptor binding	-	0.5349	53.49%
Androgen receptor binding	-	0.5360	53.60%
Thyroid receptor binding	-	0.6535	65.35%
Glucocorticoid receptor binding	+	0.8237	82.37%
Aromatase binding	+	0.6569	65.69%
PPAR gamma	+	0.5531	55.31%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.6685	66.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.10%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	91.90%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.56%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.92%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	88.26%	93.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.91%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.77%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.48%	99.23%
CHEMBL2535	P11166	Glucose transporter	82.53%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.22%	94.00%

Plants that contains it

• Ephedra alata

Cross-Links

• PubChem: 124706308
• LOTUS: LTS0121828
• wikiData: Q105344833