(1,2,3-Trimethoxy-9-oxoacridin-10-yl)methyl acetate

Details

• Internal ID: 46b9fa3a-b051-4644-9eef-a5e16475a72d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
• IUPAC Name: (1,2,3-trimethoxy-9-oxoacridin-10-yl)methyl acetate
• InChI: InChI=1S/C19H19NO6/c1-11(21)26-10-20-13-8-6-5-7-12(13)17(22)16-14(20)9-15(23-2)18(24-3)19(16)25-4/h5-9H,10H2,1-4H3
• InChI Key: YMFPNVLLKUBOIG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₆
• Molecular Weight: 357.40 g/mol
• Exact Mass: 357.12123733 g/mol
• Topological Polar Surface Area (TPSA): 74.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8527	85.27%
Caco-2	+	0.8191	81.91%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Nucleus	0.4205	42.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8172	81.72%
P-glycoprotein inhibitior	+	0.6310	63.10%
P-glycoprotein substrate	-	0.7361	73.61%
CYP3A4 substrate	+	0.6100	61.00%
CYP2C9 substrate	-	0.8137	81.37%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.5487	54.87%
CYP2C9 inhibition	-	0.8145	81.45%
CYP2C19 inhibition	-	0.5793	57.93%
CYP2D6 inhibition	-	0.8594	85.94%
CYP1A2 inhibition	-	0.5547	55.47%
CYP2C8 inhibition	+	0.4916	49.16%
CYP inhibitory promiscuity	+	0.6916	69.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5265	52.65%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.7976	79.76%
Skin irritation	-	0.8303	83.03%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	+	0.7836	78.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6444	64.44%
Micronuclear	+	0.6833	68.33%
Hepatotoxicity	+	0.5881	58.81%
skin sensitisation	-	0.9099	90.99%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8036	80.36%
Acute Oral Toxicity (c)	III	0.6937	69.37%
Estrogen receptor binding	+	0.8288	82.88%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	+	0.8396	83.96%
Aromatase binding	-	0.4934	49.34%
PPAR gamma	+	0.6762	67.62%
Honey bee toxicity	-	0.9006	90.06%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8379	83.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.18%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.87%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.80%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.12%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.54%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.25%	94.45%
CHEMBL2535	P11166	Glucose transporter	89.11%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.53%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.40%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.45%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%

Plants that contains it

• Vepris bremekampii

Cross-Links

• PubChem: 11515966
• LOTUS: LTS0145698
• wikiData: Q105350505