1-[2-(1,3-Benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone

Details

• Internal ID: 4099f64c-3862-4194-bc63-aac444d54bd4
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
• InChI: InChI=1S/C19H22O3/c1-12(20)19-15-5-3-2-4-13(15)6-8-16(19)14-7-9-17-18(10-14)22-11-21-17/h6-10,13,15-16,19H,2-5,11H2,1H3
• InChI Key: FGKFQAXNAHZARK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.6989	69.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7286	72.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6967	69.67%
P-glycoprotein inhibitior	-	0.7795	77.95%
P-glycoprotein substrate	-	0.9404	94.04%
CYP3A4 substrate	+	0.5199	51.99%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	-	0.7800	78.00%
CYP3A4 inhibition	+	0.7677	76.77%
CYP2C9 inhibition	+	0.6104	61.04%
CYP2C19 inhibition	+	0.7474	74.74%
CYP2D6 inhibition	-	0.5894	58.94%
CYP1A2 inhibition	+	0.8083	80.83%
CYP2C8 inhibition	-	0.7898	78.98%
CYP inhibitory promiscuity	+	0.9125	91.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4724	47.24%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.7047	70.47%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.5707	57.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.8241	82.41%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5047	50.47%
skin sensitisation	-	0.6318	63.18%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4597	45.97%
Acute Oral Toxicity (c)	III	0.5316	53.16%
Estrogen receptor binding	+	0.8714	87.14%
Androgen receptor binding	+	0.7437	74.37%
Thyroid receptor binding	+	0.5379	53.79%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.6879	68.79%
PPAR gamma	-	0.5198	51.98%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9948	99.48%

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	98.43%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.82%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.61%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.54%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.21%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.59%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.15%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.96%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.11%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.58%	80.96%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL2039	P27338	Monoamine oxidase B	80.50%	92.51%

Plants that contains it

• Brombya platynema

Cross-Links

• PubChem: 75090956
• LOTUS: LTS0190011
• wikiData: Q104402279