hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethoxy]-oxoazanium

Details

• Internal ID: 3616234a-fc9b-4017-b554-5ba8e1b0108d
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethoxy]-oxoazanium
• InChI: InChI=1S/C15H20NO5/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-21-16(19)20/h6,17H,4-5,7-8H2,1-3H3,(H,19,20)/q+1
• InChI Key: GNQAHUCGTIAVIJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀NO₅+
• Molecular Weight: 294.32 g/mol
• Exact Mass: 294.13414774 g/mol
• Topological Polar Surface Area (TPSA): 86.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9576	95.76%
Caco-2	+	0.5560	55.60%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6718	67.18%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6544	65.44%
P-glycoprotein inhibitior	-	0.9130	91.30%
P-glycoprotein substrate	-	0.7513	75.13%
CYP3A4 substrate	+	0.6063	60.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.5874	58.74%
CYP2C9 inhibition	-	0.7355	73.55%
CYP2C19 inhibition	-	0.7472	74.72%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.7547	75.47%
CYP2C8 inhibition	-	0.7148	71.48%
CYP inhibitory promiscuity	-	0.8118	81.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5609	56.09%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.8298	82.98%
Skin irritation	-	0.7559	75.59%
Skin corrosion	-	0.9125	91.25%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6531	65.31%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5245	52.45%
skin sensitisation	-	0.8232	82.32%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7446	74.46%
Acute Oral Toxicity (c)	III	0.5893	58.93%
Estrogen receptor binding	+	0.5523	55.23%
Androgen receptor binding	+	0.5401	54.01%
Thyroid receptor binding	-	0.5740	57.40%
Glucocorticoid receptor binding	+	0.5434	54.34%
Aromatase binding	-	0.6170	61.70%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8893	88.93%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.54%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.39%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.50%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.94%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.11%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.51%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	82.48%	94.73%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.78%	85.49%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.08%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102009880
• LOTUS: LTS0126634
• wikiData: Q105013109