2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-1-(furan-3-yl)ethanone

Details

• Internal ID: 4b36c0e3-4a99-4391-83bd-d532f66b09df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-1-(furan-3-yl)ethanone
• InChI: InChI=1S/C15H20O2/c1-11-5-4-7-15(2,3)13(11)9-14(16)12-6-8-17-10-12/h6,8,10,13H,1,4-5,7,9H2,2-3H3/t13-/m1/s1
• InChI Key: OLNXDVSHVILDLN-CYBMUJFWSA-N
• Popularity: 2 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): 30.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.23
• 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	+	0.9946	99.46%
Caco-2	+	0.8704	87.04%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5001	50.01%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	-	0.3285	32.85%
OATP1B3 inhibitior	+	0.8626	86.26%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8262	82.62%
P-glycoprotein inhibitior	-	0.8968	89.68%
P-glycoprotein substrate	-	0.8731	87.31%
CYP3A4 substrate	+	0.5284	52.84%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.8186	81.86%
CYP3A4 inhibition	-	0.6954	69.54%
CYP2C9 inhibition	-	0.7630	76.30%
CYP2C19 inhibition	-	0.5140	51.40%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	+	0.5956	59.56%
CYP2C8 inhibition	-	0.5640	56.40%
CYP inhibitory promiscuity	+	0.5396	53.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5491	54.91%
Eye corrosion	-	0.9526	95.26%
Eye irritation	-	0.8564	85.64%
Skin irritation	-	0.5704	57.04%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.7070	70.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6822	68.22%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5979	59.79%
skin sensitisation	+	0.6476	64.76%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6887	68.87%
Acute Oral Toxicity (c)	III	0.5858	58.58%
Estrogen receptor binding	-	0.7660	76.60%
Androgen receptor binding	-	0.6363	63.63%
Thyroid receptor binding	-	0.5957	59.57%
Glucocorticoid receptor binding	-	0.6085	60.85%
Aromatase binding	+	0.6707	67.07%
PPAR gamma	+	0.6178	61.78%
Honey bee toxicity	-	0.9371	93.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.63%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.19%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.26%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101256337
• LOTUS: LTS0257596
• wikiData: Q105194059