7,8-Dimethoxy-4-methylbenzo[g]quinoline-5,10-dione

Details

• Internal ID: f1027caf-76c4-439a-bf97-7548b8c4f6c7
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines
• IUPAC Name: 7,8-dimethoxy-4-methylbenzo[g]quinoline-5,10-dione
• InChI: InChI=1S/C16H13NO4/c1-8-4-5-17-14-13(8)15(18)9-6-11(20-2)12(21-3)7-10(9)16(14)19/h4-7H,1-3H3
• InChI Key: BNTRTCPVXKORBV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃NO₄
• Molecular Weight: 283.28 g/mol
• Exact Mass: 283.08445790 g/mol
• Topological Polar Surface Area (TPSA): 65.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.7615	76.15%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7140	71.40%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.9712	97.12%
OATP1B3 inhibitior	+	0.9727	97.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5591	55.91%
P-glycoprotein inhibitior	-	0.6873	68.73%
P-glycoprotein substrate	-	0.8364	83.64%
CYP3A4 substrate	-	0.5248	52.48%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8351	83.51%
CYP3A4 inhibition	+	0.7518	75.18%
CYP2C9 inhibition	-	0.8856	88.56%
CYP2C19 inhibition	-	0.7194	71.94%
CYP2D6 inhibition	-	0.8573	85.73%
CYP1A2 inhibition	+	0.8016	80.16%
CYP2C8 inhibition	-	0.5740	57.40%
CYP inhibitory promiscuity	+	0.5787	57.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9510	95.10%
Carcinogenicity (trinary)	Non-required	0.5865	58.65%
Eye corrosion	-	0.9923	99.23%
Eye irritation	+	0.7493	74.93%
Skin irritation	-	0.8540	85.40%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4593	45.93%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	+	0.7540	75.40%
skin sensitisation	-	0.9560	95.60%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6996	69.96%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.8364	83.64%
Androgen receptor binding	-	0.6104	61.04%
Thyroid receptor binding	+	0.6186	61.86%
Glucocorticoid receptor binding	+	0.8435	84.35%
Aromatase binding	+	0.7878	78.78%
PPAR gamma	+	0.6690	66.90%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.4106	41.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	94.52%	86.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	91.36%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.26%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.13%	96.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	89.28%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.33%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.51%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL2535	P11166	Glucose transporter	85.14%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.39%	93.65%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.16%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.87%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	81.64%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%

Plants that contains it

• Porcelia macrocarpa

Cross-Links

• PubChem: 10636689
• LOTUS: LTS0091123
• wikiData: Q104939020