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

Details

• Internal ID: de17fbab-a68d-44f0-af95-86c95ed912aa
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [5-(2-chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methyl butanoate
• InChI: InChI=1S/C19H27ClO2/c1-5-6-18(21)22-12-17-15(7-8-20)13(2)9-14-10-19(3,4)11-16(14)17/h9H,5-8,10-12H2,1-4H3
• InChI Key: OGOYPGSCCZDBFM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇ClO₂
• Molecular Weight: 322.90 g/mol
• Exact Mass: 322.1699578 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9282	92.82%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6614	66.14%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9320	93.20%
P-glycoprotein inhibitior	-	0.6541	65.41%
P-glycoprotein substrate	-	0.7646	76.46%
CYP3A4 substrate	+	0.6312	63.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8194	81.94%
CYP3A4 inhibition	-	0.8549	85.49%
CYP2C9 inhibition	-	0.7478	74.78%
CYP2C19 inhibition	+	0.5555	55.55%
CYP2D6 inhibition	-	0.8508	85.08%
CYP1A2 inhibition	-	0.6161	61.61%
CYP2C8 inhibition	+	0.5707	57.07%
CYP inhibitory promiscuity	-	0.6640	66.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6444	64.44%
Carcinogenicity (trinary)	Non-required	0.5017	50.17%
Eye corrosion	-	0.9353	93.53%
Eye irritation	-	0.7229	72.29%
Skin irritation	-	0.8425	84.25%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6876	68.76%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5288	52.88%
skin sensitisation	-	0.5299	52.99%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5660	56.60%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7410	74.10%
Acute Oral Toxicity (c)	III	0.4385	43.85%
Estrogen receptor binding	-	0.5532	55.32%
Androgen receptor binding	+	0.5724	57.24%
Thyroid receptor binding	+	0.5660	56.60%
Glucocorticoid receptor binding	+	0.6667	66.67%
Aromatase binding	-	0.6902	69.02%
PPAR gamma	+	0.7742	77.42%
Honey bee toxicity	-	0.8904	89.04%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6668	66.68%
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	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.41%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.17%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	89.66%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.88%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.62%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL4208	P20618	Proteasome component C5	84.09%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.38%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	82.36%	93.31%
CHEMBL2535	P11166	Glucose transporter	82.29%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.56%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%
CHEMBL240	Q12809	HERG	80.36%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234444
• LOTUS: LTS0197390
• wikiData: Q105191751