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

Details

• Internal ID: 419161cb-87e7-4ded-bf8d-259db9a726b4
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 2-[4-(butanoyloxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl butanoate
• InChI: InChI=1S/C23H34O4/c1-6-8-21(24)26-11-10-18-16(3)12-17-13-23(4,5)14-19(17)20(18)15-27-22(25)9-7-2/h12H,6-11,13-15H2,1-5H3
• InChI Key: RPDLAJDEIDDXIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₄
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.24570956 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

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	+	0.8197	81.97%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7685	76.85%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9812	98.12%
P-glycoprotein inhibitior	-	0.4598	45.98%
P-glycoprotein substrate	-	0.7149	71.49%
CYP3A4 substrate	+	0.5981	59.81%
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	+	0.6052	60.52%
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	-	0.6119	61.19%
Skin irritation	-	0.8996	89.96%
Skin corrosion	-	0.9866	98.66%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6430	64.30%
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	-	0.8570	85.70%
Acute Oral Toxicity (c)	IV	0.6420	64.20%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6200	62.00%
Thyroid receptor binding	+	0.5761	57.61%
Glucocorticoid receptor binding	+	0.5921	59.21%
Aromatase binding	+	0.5196	51.96%
PPAR gamma	+	0.5176	51.76%
Honey bee toxicity	-	0.8913	89.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5268	52.68%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.32%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.99%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.81%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.07%	89.63%
CHEMBL1907	P15144	Aminopeptidase N	83.03%	93.31%
CHEMBL4208	P20618	Proteasome component C5	82.70%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.11%	97.25%
CHEMBL202	P00374	Dihydrofolate reductase	81.47%	89.92%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.40%	89.62%
CHEMBL2535	P11166	Glucose transporter	80.57%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234698
• LOTUS: LTS0041470
• wikiData: Q105242625