3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

Details

• Internal ID: 53ba0a4d-6d6d-410f-a663-9d6b226d909e
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
• InChI: InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3
• InChI Key: FITSCHPIOGIYJY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
• 54145-75-4
• AKOS032948842

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8418	84.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7452	74.52%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8036	80.36%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9035	90.35%
P-glycoprotein inhibitior	-	0.9058	90.58%
P-glycoprotein substrate	-	0.8032	80.32%
CYP3A4 substrate	+	0.5132	51.32%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7742	77.42%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.8316	83.16%
CYP2C19 inhibition	-	0.8393	83.93%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	+	0.5535	55.35%
CYP2C8 inhibition	-	0.6146	61.46%
CYP inhibitory promiscuity	-	0.8932	89.32%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6277	62.77%
Eye corrosion	-	0.9845	98.45%
Eye irritation	+	0.8638	86.38%
Skin irritation	-	0.5762	57.62%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6033	60.33%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5837	58.37%
skin sensitisation	-	0.5949	59.49%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4949	49.49%
Acute Oral Toxicity (c)	III	0.7027	70.27%
Estrogen receptor binding	-	0.6031	60.31%
Androgen receptor binding	-	0.6219	62.19%
Thyroid receptor binding	+	0.5636	56.36%
Glucocorticoid receptor binding	+	0.5593	55.93%
Aromatase binding	-	0.8231	82.31%
PPAR gamma	-	0.5346	53.46%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6686	66.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL240	Q12809	HERG	95.09%	89.76%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.14%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.18%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.27%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.87%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.40%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%

Plants that contains it

• Dicksonia sellowiana

Cross-Links

• PubChem: 5320783
• LOTUS: LTS0247934
• wikiData: Q104995869