hydroxy-[2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium

Details

• Internal ID: b91a2773-23ed-40e1-897d-1311ad796dde
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: hydroxy-[2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium
• InChI: InChI=1S/C15H22NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7,14,17H,5-6,8H2,1-4H3,(H,18,19)/q+1/t14-/m0/s1
• InChI Key: UPQASNMQCPNHSG-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂NO₄+
• Molecular Weight: 280.34 g/mol
• Exact Mass: 280.15488318 g/mol
• Topological Polar Surface Area (TPSA): 69.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9655	96.55%
Caco-2	+	0.5967	59.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5957	59.57%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7463	74.63%
P-glycoprotein inhibitior	-	0.9023	90.23%
P-glycoprotein substrate	-	0.7299	72.99%
CYP3A4 substrate	+	0.6345	63.45%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7037	70.37%
CYP3A4 inhibition	-	0.7493	74.93%
CYP2C9 inhibition	-	0.7400	74.00%
CYP2C19 inhibition	-	0.7609	76.09%
CYP2D6 inhibition	-	0.8852	88.52%
CYP1A2 inhibition	-	0.7502	75.02%
CYP2C8 inhibition	-	0.6578	65.78%
CYP inhibitory promiscuity	-	0.7536	75.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5590	55.90%
Eye corrosion	-	0.9717	97.17%
Eye irritation	-	0.7712	77.12%
Skin irritation	-	0.7480	74.80%
Skin corrosion	-	0.9028	90.28%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6791	67.91%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5128	51.28%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.5910	59.10%
Estrogen receptor binding	-	0.6217	62.17%
Androgen receptor binding	-	0.6323	63.23%
Thyroid receptor binding	+	0.5904	59.04%
Glucocorticoid receptor binding	-	0.4905	49.05%
Aromatase binding	-	0.7377	73.77%
PPAR gamma	+	0.5815	58.15%
Honey bee toxicity	-	0.8168	81.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	95.19%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.71%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.25%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.44%	91.07%
CHEMBL2581	P07339	Cathepsin D	84.30%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.59%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.27%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.97%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.51%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102009879
• LOTUS: LTS0152018
• wikiData: Q105276943