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

Details

• Internal ID: 2133c21b-0c6a-4485-9931-9df01a6eb744
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [5-(2-chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methyl acetate
• InChI: InChI=1S/C17H23ClO2/c1-11-7-13-8-17(3,4)9-15(13)16(10-20-12(2)19)14(11)5-6-18/h7H,5-6,8-10H2,1-4H3
• InChI Key: WANIATYIDLNRPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃ClO₂
• Molecular Weight: 294.80 g/mol
• Exact Mass: 294.1386577 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

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	+	0.9451	94.51%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6666	66.66%
P-glycoprotein inhibitior	-	0.8196	81.96%
P-glycoprotein substrate	-	0.8670	86.70%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8194	81.94%
CYP3A4 inhibition	-	0.8775	87.75%
CYP2C9 inhibition	-	0.7695	76.95%
CYP2C19 inhibition	+	0.5546	55.46%
CYP2D6 inhibition	-	0.8647	86.47%
CYP1A2 inhibition	-	0.5922	59.22%
CYP2C8 inhibition	-	0.6188	61.88%
CYP inhibitory promiscuity	-	0.7373	73.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6644	66.44%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9248	92.48%
Eye irritation	+	0.5898	58.98%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6529	65.29%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5079	50.79%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5372	53.72%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5806	58.06%
Acute Oral Toxicity (c)	III	0.4350	43.50%
Estrogen receptor binding	+	0.5690	56.90%
Androgen receptor binding	+	0.6832	68.32%
Thyroid receptor binding	+	0.5178	51.78%
Glucocorticoid receptor binding	+	0.5808	58.08%
Aromatase binding	-	0.7293	72.93%
PPAR gamma	+	0.6704	67.04%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
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	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.07%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.05%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.55%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.25%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.00%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234700
• LOTUS: LTS0067031
• wikiData: Q105300330