2-[2-(3-Bromo-6-ethenyl-2,6-dimethyloxan-2-yl)ethyl]-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane

Details

• Internal ID: 7599cbfa-8f69-451b-846e-5d11ec773bee
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-[2-(3-bromo-6-ethenyl-2,6-dimethyloxan-2-yl)ethyl]-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
• SMILES (Canonical): CC1C(C2(CCC1(O2)C)C)CCC3(C(CCC(O3)(C)C=C)Br)C
• SMILES (Isomeric): CC1C(C2(CCC1(O2)C)C)CCC3(C(CCC(O3)(C)C=C)Br)C
• InChI: InChI=1S/C20H33BrO2/c1-7-17(3)10-9-16(21)20(6,22-17)11-8-15-14(2)18(4)12-13-19(15,5)23-18/h7,14-16H,1,8-13H2,2-6H3
• InChI Key: PMGOGHANPDRQSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₃BrO₂
• Molecular Weight: 385.40 g/mol
• Exact Mass: 384.16639 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.6245	62.45%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3930	39.30%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5561	55.61%
P-glycoprotein inhibitior	-	0.7289	72.89%
P-glycoprotein substrate	-	0.8189	81.89%
CYP3A4 substrate	+	0.6178	61.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.7625	76.25%
CYP2C9 inhibition	-	0.5773	57.73%
CYP2C19 inhibition	-	0.6137	61.37%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.7358	73.58%
CYP2C8 inhibition	-	0.7773	77.73%
CYP inhibitory promiscuity	-	0.6261	62.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8229	82.29%
Carcinogenicity (trinary)	Non-required	0.5825	58.25%
Eye corrosion	-	0.9654	96.54%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7289	72.89%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5351	53.51%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6649	66.49%
skin sensitisation	-	0.6208	62.08%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.7307	73.07%
Acute Oral Toxicity (c)	III	0.6234	62.34%
Estrogen receptor binding	+	0.7441	74.41%
Androgen receptor binding	+	0.5265	52.65%
Thyroid receptor binding	+	0.7211	72.11%
Glucocorticoid receptor binding	+	0.7029	70.29%
Aromatase binding	+	0.7405	74.05%
PPAR gamma	-	0.5282	52.82%
Honey bee toxicity	-	0.7222	72.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9883	98.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL233	P35372	Mu opioid receptor	89.16%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.25%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.14%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.44%	96.00%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	81.29%	97.34%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.27%	92.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73800176
• LOTUS: LTS0046381
• wikiData: Q105211449