4-methoxy-9H-furo[2,3-b]quinolin-7-one

Details

• Internal ID: 12ba0ffc-8ce8-4e17-8575-4d87c8f7063d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 4-methoxy-9H-furo[2,3-b]quinolin-7-one
• InChI: InChI=1S/C12H9NO3/c1-15-11-8-3-2-7(14)6-10(8)13-12-9(11)4-5-16-12/h2-6,13H,1H3
• InChI Key: HEESAQVZCOEDFN-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: 1.20
• Atomic LogP (AlogP): 2.23
• 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	+	0.5095	50.95%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6468	64.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9781	97.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7001	70.01%
P-glycoprotein inhibitior	-	0.9237	92.37%
P-glycoprotein substrate	-	0.8561	85.61%
CYP3A4 substrate	-	0.5074	50.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8165	81.65%
CYP3A4 inhibition	-	0.6873	68.73%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.7020	70.20%
CYP2D6 inhibition	-	0.8668	86.68%
CYP1A2 inhibition	+	0.9806	98.06%
CYP2C8 inhibition	-	0.7842	78.42%
CYP inhibitory promiscuity	-	0.5261	52.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4026	40.26%
Eye corrosion	-	0.9808	98.08%
Eye irritation	+	0.6063	60.63%
Skin irritation	-	0.8468	84.68%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5056	50.56%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8463	84.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6592	65.92%
Acute Oral Toxicity (c)	III	0.6955	69.55%
Estrogen receptor binding	+	0.8322	83.22%
Androgen receptor binding	+	0.8029	80.29%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	+	0.8175	81.75%
Aromatase binding	+	0.9205	92.05%
PPAR gamma	+	0.7118	71.18%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.8257	82.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.14%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.16%	85.14%
CHEMBL2535	P11166	Glucose transporter	89.12%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.69%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.16%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	82.41%	93.31%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.23%	97.28%
CHEMBL255	P29275	Adenosine A2b receptor	80.78%	98.59%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 154143
• NPASS: NPC67492