3,5,9a-Trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one

Details

• Internal ID: a973cc83-2f08-42e2-a1d4-5e3d7c5b329d
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
• InChI: InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3
• InChI Key: ASHFJTARVFWHHX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.8305	83.05%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5945	59.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5837	58.37%
P-glycoprotein inhibitior	-	0.9203	92.03%
P-glycoprotein substrate	-	0.8242	82.42%
CYP3A4 substrate	+	0.5735	57.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.8528	85.28%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.8929	89.29%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	+	0.5400	54.00%
CYP2C8 inhibition	-	0.8091	80.91%
CYP inhibitory promiscuity	-	0.6453	64.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9217	92.17%
Carcinogenicity (trinary)	Non-required	0.4490	44.90%
Eye corrosion	-	0.9419	94.19%
Eye irritation	-	0.6173	61.73%
Skin irritation	+	0.5784	57.84%
Skin corrosion	-	0.8794	87.94%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	+	0.4906	49.06%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6156	61.56%
Acute Oral Toxicity (c)	III	0.5518	55.18%
Estrogen receptor binding	-	0.5143	51.43%
Androgen receptor binding	-	0.6049	60.49%
Thyroid receptor binding	-	0.5941	59.41%
Glucocorticoid receptor binding	-	0.5779	57.79%
Aromatase binding	-	0.5489	54.89%
PPAR gamma	+	0.6958	69.58%
Honey bee toxicity	-	0.8442	84.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9627	96.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	88.02%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.48%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.90%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.48%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.02%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.22%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85401479
• LOTUS: LTS0212050
• wikiData: Q104917829