4,5,6-Trimethoxyfuro[2,3-b]quinoline

Details

• Internal ID: c26db77a-10d7-4256-8b76-2ec2f0a7030f
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 4,5,6-trimethoxyfuro[2,3-b]quinoline
• SMILES (Canonical): COC1=C(C2=C(C=C1)N=C3C(=C2OC)C=CO3)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1)N=C3C(=C2OC)C=CO3)OC
• InChI: InChI=1S/C14H13NO4/c1-16-10-5-4-9-11(13(10)18-3)12(17-2)8-6-7-19-14(8)15-9/h4-7H,1-3H3
• InChI Key: YQOQHIVGMNIOHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₄
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.08445790 g/mol
• Topological Polar Surface Area (TPSA): 53.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.6457	64.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5794	57.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5964	59.64%
P-glycoprotein inhibitior	-	0.9244	92.44%
P-glycoprotein substrate	-	0.8653	86.53%
CYP3A4 substrate	-	0.5814	58.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3562	35.62%
CYP3A4 inhibition	-	0.5595	55.95%
CYP2C9 inhibition	-	0.9489	94.89%
CYP2C19 inhibition	-	0.8319	83.19%
CYP2D6 inhibition	-	0.8822	88.22%
CYP1A2 inhibition	+	0.9058	90.58%
CYP2C8 inhibition	+	0.5902	59.02%
CYP inhibitory promiscuity	+	0.6517	65.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4090	40.90%
Eye corrosion	-	0.9896	98.96%
Eye irritation	+	0.7455	74.55%
Skin irritation	-	0.8400	84.00%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7028	70.28%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5201	52.01%
Acute Oral Toxicity (c)	II	0.4342	43.42%
Estrogen receptor binding	+	0.7576	75.76%
Androgen receptor binding	+	0.6679	66.79%
Thyroid receptor binding	+	0.7333	73.33%
Glucocorticoid receptor binding	+	0.7394	73.94%
Aromatase binding	+	0.8365	83.65%
PPAR gamma	-	0.5794	57.94%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.5692	56.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.22%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	94.09%	95.12%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.81%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	92.00%	94.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.39%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	83.90%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.84%	96.09%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	83.07%	95.39%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.92%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	81.63%	91.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.10%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86123024
• LOTUS: LTS0262162
• wikiData: Q105352410