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

Details

• Internal ID: 174af985-4d14-4319-b803-a28b46311769
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 2-[4-(acetyloxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl butanoate
• SMILES (Canonical): CCCC(=O)OCCC1=C(C2=C(CC(C2)(C)C)C=C1C)COC(=O)C
• SMILES (Isomeric): CCCC(=O)OCCC1=C(C2=C(CC(C2)(C)C)C=C1C)COC(=O)C
• InChI: InChI=1S/C21H30O4/c1-6-7-20(23)24-9-8-17-14(2)10-16-11-21(4,5)12-18(16)19(17)13-25-15(3)22/h10H,6-9,11-13H2,1-5H3
• InChI Key: LGTWVFADEJMXNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8678	86.78%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7685	76.85%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9082	90.82%
P-glycoprotein inhibitior	-	0.5334	53.34%
P-glycoprotein substrate	-	0.6511	65.11%
CYP3A4 substrate	+	0.6163	61.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8107	81.07%
CYP3A4 inhibition	-	0.8217	82.17%
CYP2C9 inhibition	-	0.6987	69.87%
CYP2C19 inhibition	-	0.6025	60.25%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.8100	81.00%
CYP2C8 inhibition	+	0.5840	58.40%
CYP inhibitory promiscuity	-	0.6796	67.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Warning	0.5007	50.07%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.5135	51.35%
Skin irritation	-	0.8996	89.96%
Skin corrosion	-	0.9866	98.66%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7302	73.02%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6663	66.63%
skin sensitisation	-	0.7565	75.65%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6099	60.99%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7598	75.98%
Acute Oral Toxicity (c)	IV	0.6420	64.20%
Estrogen receptor binding	+	0.5811	58.11%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4660	46.60%
Aromatase binding	-	0.5092	50.92%
PPAR gamma	+	0.5651	56.51%
Honey bee toxicity	-	0.8675	86.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5168	51.68%
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	97.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.41%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.23%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.01%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.35%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.94%	97.25%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL202	P00374	Dihydrofolate reductase	81.12%	89.92%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.64%	92.68%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234439
• LOTUS: LTS0226475
• wikiData: Q105151577