(7S,9aS,10aR)-7-bromo-6,6,9a-trimethyl-3-methylidene-5,5a,7,8,9,10a-hexahydro-1H-furo[3,4-b][1]benzoxepine

Details

• Internal ID: 59bb74ca-41fe-4f4e-9522-ca2d4a116b62
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (7S,9aS,10aR)-7-bromo-6,6,9a-trimethyl-3-methylidene-5,5a,7,8,9,10a-hexahydro-1H-furo[3,4-b][1]benzoxepine
• InChI: InChI=1S/C16H23BrO2/c1-10-11-5-6-13-15(2,3)14(17)7-8-16(13,4)19-12(11)9-18-10/h5,12-14H,1,6-9H2,2-4H3/t12-,13?,14-,16-/m0/s1
• InChI Key: OKTAMXLCOFNHEH-NTKNUSCESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃BrO₂
• Molecular Weight: 327.26 g/mol
• Exact Mass: 326.08814 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.20
• H-Bond Acceptor: 2
• 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	+	0.9948	99.48%
Caco-2	+	0.6684	66.84%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4451	44.51%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8797	87.97%
P-glycoprotein inhibitior	-	0.8907	89.07%
P-glycoprotein substrate	-	0.8551	85.51%
CYP3A4 substrate	+	0.5884	58.84%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.6799	67.99%
CYP2C19 inhibition	-	0.6802	68.02%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	-	0.6043	60.43%
CYP2C8 inhibition	-	0.7772	77.72%
CYP inhibitory promiscuity	-	0.6590	65.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7732	77.32%
Carcinogenicity (trinary)	Non-required	0.5160	51.60%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.9676	96.76%
Skin irritation	-	0.7238	72.38%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5825	58.25%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6203	62.03%
skin sensitisation	-	0.6850	68.50%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4695	46.95%
Acute Oral Toxicity (c)	III	0.5892	58.92%
Estrogen receptor binding	+	0.6033	60.33%
Androgen receptor binding	+	0.5281	52.81%
Thyroid receptor binding	+	0.7084	70.84%
Glucocorticoid receptor binding	+	0.6754	67.54%
Aromatase binding	-	0.6251	62.51%
PPAR gamma	+	0.6027	60.27%
Honey bee toxicity	-	0.7528	75.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9919	99.19%

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	95.65%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.58%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.79%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.54%	86.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.67%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.20%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.09%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.41%	96.09%
CHEMBL1871	P10275	Androgen Receptor	81.69%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.50%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	80.37%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863682
• LOTUS: LTS0246300
• wikiData: Q105193744