8-methoxy-9H-furo[2,3-b]quinolin-4-one

Details

• Internal ID: d4ec9215-5a8c-45f5-a63c-fc5bd204c4dc
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 8-methoxy-9H-furo[2,3-b]quinolin-4-one
• InChI: InChI=1S/C12H9NO3/c1-15-9-4-2-3-7-10(9)13-12-8(11(7)14)5-6-16-12/h2-6H,1H3,(H,13,14)
• InChI Key: XJLOVYIDLDOPFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₉NO₃
• Molecular Weight: 215.20 g/mol
• Exact Mass: 215.058243149 g/mol
• Topological Polar Surface Area (TPSA): 51.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6849	68.49%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6001	60.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8401	84.01%
P-glycoprotein inhibitior	-	0.8764	87.64%
P-glycoprotein substrate	-	0.8762	87.62%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8165	81.65%
CYP3A4 inhibition	-	0.6452	64.52%
CYP2C9 inhibition	-	0.7974	79.74%
CYP2C19 inhibition	-	0.6022	60.22%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	+	0.9844	98.44%
CYP2C8 inhibition	-	0.7547	75.47%
CYP inhibitory promiscuity	+	0.5407	54.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4947	49.47%
Eye corrosion	-	0.9867	98.67%
Eye irritation	+	0.7143	71.43%
Skin irritation	-	0.8367	83.67%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	-	0.5170	51.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5344	53.44%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8619	86.19%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4795	47.95%
Acute Oral Toxicity (c)	III	0.7469	74.69%
Estrogen receptor binding	+	0.7048	70.48%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	+	0.6305	63.05%
Glucocorticoid receptor binding	-	0.4910	49.10%
Aromatase binding	+	0.8161	81.61%
PPAR gamma	-	0.6402	64.02%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.7978	79.78%

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	97.26%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.01%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.79%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.61%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.87%	93.99%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.82%	94.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.31%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.24%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.88%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	84.52%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.44%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	82.65%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.40%	97.14%

Plants that contains it

• Hortia brasiliana

Cross-Links

• PubChem: 927724
• LOTUS: LTS0024630
• wikiData: Q105329025