(3S,7S,9aS)-7-bromo-6,6,9a-trimethyl-1,3,5,5a,7,8,9,10a-octahydrofuro[3,4-b][1]benzoxepin-3-ol

Details

• Internal ID: cdf26597-8651-405a-8ab8-6849916aeab1
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3S,7S,9aS)-7-bromo-6,6,9a-trimethyl-1,3,5,5a,7,8,9,10a-octahydrofuro[3,4-b][1]benzoxepin-3-ol
• InChI: InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3/t10?,11?,12-,13-,15-/m0/s1
• InChI Key: VWPMNNGYNDUDNN-HCXFJGKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃BrO₃
• Molecular Weight: 331.24 g/mol
• Exact Mass: 330.08306 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.5830	58.30%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7092	70.92%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9337	93.37%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8312	83.12%
P-glycoprotein inhibitior	-	0.8845	88.45%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	+	0.5959	59.59%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	-	0.9504	95.04%
CYP2C9 inhibition	-	0.7081	70.81%
CYP2C19 inhibition	-	0.7894	78.94%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.6964	69.64%
CYP2C8 inhibition	-	0.8009	80.09%
CYP inhibitory promiscuity	-	0.8248	82.48%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8832	88.32%
Carcinogenicity (trinary)	Non-required	0.3954	39.54%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.9611	96.11%
Skin irritation	-	0.6488	64.88%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6589	65.89%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5255	52.55%
skin sensitisation	-	0.8102	81.02%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5332	53.32%
Acute Oral Toxicity (c)	III	0.5785	57.85%
Estrogen receptor binding	+	0.5389	53.89%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7604	76.04%
Glucocorticoid receptor binding	+	0.5627	56.27%
Aromatase binding	-	0.6386	63.86%
PPAR gamma	-	0.4867	48.67%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9920	99.20%

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	96.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.74%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.33%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.85%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.01%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.64%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.86%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.64%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162895716
• LOTUS: LTS0194401
• wikiData: Q105298216