hydroxy-oxo-[2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethoxy]azanium

Details

• Internal ID: 274e9f2f-8526-4240-9772-0600f098b79a
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: hydroxy-oxo-[2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethoxy]azanium
• InChI: InChI=1S/C15H20NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7H,5-6,8H2,1-4H3,(H,18,19)/q+1
• InChI Key: NJTXYPNVVZHNMB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀NO₄+
• Molecular Weight: 278.32 g/mol
• Exact Mass: 278.13923312 g/mol
• Topological Polar Surface Area (TPSA): 66.60 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6805	68.05%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.8540	85.40%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7319	73.19%
P-glycoprotein inhibitior	-	0.9157	91.57%
P-glycoprotein substrate	-	0.7371	73.71%
CYP3A4 substrate	+	0.5935	59.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	-	0.7797	77.97%
CYP2C9 inhibition	-	0.7069	70.69%
CYP2C19 inhibition	-	0.7573	75.73%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	-	0.7385	73.85%
CYP2C8 inhibition	-	0.7337	73.37%
CYP inhibitory promiscuity	-	0.8471	84.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.5568	55.68%
Eye corrosion	-	0.9724	97.24%
Eye irritation	-	0.8445	84.45%
Skin irritation	-	0.7541	75.41%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7629	76.29%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5680	56.80%
skin sensitisation	-	0.8223	82.23%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5673	56.73%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	-	0.6565	65.65%
Androgen receptor binding	-	0.5801	58.01%
Thyroid receptor binding	-	0.5946	59.46%
Glucocorticoid receptor binding	-	0.5134	51.34%
Aromatase binding	-	0.6175	61.75%
PPAR gamma	-	0.5261	52.61%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9855	98.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.17%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.60%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.37%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.81%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.80%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.37%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.94%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102009875
• LOTUS: LTS0207642
• wikiData: Q105180310