6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

Details

• Internal ID: fab7dfbb-64d3-417a-ad45-e16ecc25af40
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
• SMILES (Canonical): CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
• SMILES (Isomeric): CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
• InChI: InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3
• InChI Key: YGMHYALYIOLFQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.8396	83.96%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6927	69.27%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4601	46.01%
P-glycoprotein inhibitior	-	0.9070	90.70%
P-glycoprotein substrate	-	0.7504	75.04%
CYP3A4 substrate	+	0.5274	52.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7872	78.72%
CYP3A4 inhibition	-	0.9307	93.07%
CYP2C9 inhibition	-	0.8643	86.43%
CYP2C19 inhibition	-	0.7556	75.56%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	+	0.7291	72.91%
CYP2C8 inhibition	-	0.9147	91.47%
CYP inhibitory promiscuity	-	0.8877	88.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8420	84.20%
Carcinogenicity (trinary)	Non-required	0.6016	60.16%
Eye corrosion	-	0.9610	96.10%
Eye irritation	+	0.7499	74.99%
Skin irritation	-	0.7111	71.11%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6269	62.69%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.5484	54.84%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8066	80.66%
Acute Oral Toxicity (c)	III	0.7014	70.14%
Estrogen receptor binding	-	0.6485	64.85%
Androgen receptor binding	-	0.4920	49.20%
Thyroid receptor binding	-	0.6380	63.80%
Glucocorticoid receptor binding	-	0.5992	59.92%
Aromatase binding	-	0.8469	84.69%
PPAR gamma	-	0.7723	77.23%
Honey bee toxicity	-	0.8513	85.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7655	76.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.46%	86.00%
CHEMBL4208	P20618	Proteasome component C5	86.28%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.11%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	82.05%	93.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.93%	91.07%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.40%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	81.06%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.84%	93.40%

Plants that contains it

• Microlepia strigosa
• Pteridium aquilinum
• Pteris dactylina

Cross-Links

• PubChem: 53462368
• LOTUS: LTS0246501
• wikiData: Q105348152