2-[4-(Acetyloxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl acetate

Details

• Internal ID: 66cdeea4-3246-49cb-a0ce-e1859efab9ef
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 2-[4-(acetyloxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl acetate
• InChI: InChI=1S/C19H26O4/c1-12-8-15-9-19(4,5)10-17(15)18(11-23-14(3)21)16(12)6-7-22-13(2)20/h8H,6-7,9-11H2,1-5H3
• InChI Key: BHSMGTATUAFWJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 4
• 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	+	0.9899	98.99%
Caco-2	+	0.8675	86.75%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8064	80.64%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8327	83.27%
P-glycoprotein inhibitior	-	0.7355	73.55%
P-glycoprotein substrate	-	0.8449	84.49%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8107	81.07%
CYP3A4 inhibition	-	0.8346	83.46%
CYP2C9 inhibition	-	0.7400	74.00%
CYP2C19 inhibition	-	0.6686	66.86%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.8302	83.02%
CYP2C8 inhibition	-	0.6413	64.13%
CYP inhibitory promiscuity	-	0.7821	78.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4872	48.72%
Eye corrosion	-	0.9711	97.11%
Eye irritation	+	0.6429	64.29%
Skin irritation	-	0.8747	87.47%
Skin corrosion	-	0.9868	98.68%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6716	67.16%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5130	51.30%
skin sensitisation	-	0.6553	65.53%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6408	64.08%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6208	62.08%
Acute Oral Toxicity (c)	IV	0.6305	63.05%
Estrogen receptor binding	+	0.5537	55.37%
Androgen receptor binding	+	0.7238	72.38%
Thyroid receptor binding	-	0.5957	59.57%
Glucocorticoid receptor binding	+	0.5652	56.52%
Aromatase binding	-	0.5941	59.41%
PPAR gamma	+	0.5261	52.61%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.27%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.16%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.59%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.76%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.73%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234438
• LOTUS: LTS0011117
• wikiData: Q104936200