[(2R,5aS,7S,9aS)-7-bromo-2-(bromomethyl)-6,6,9a-trimethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepin-3-yl]methanol

Details

• Internal ID: 9479e853-ebd1-458c-af3d-54d173dc5963
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: [(2R,5aS,7S,9aS)-7-bromo-2-(bromomethyl)-6,6,9a-trimethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepin-3-yl]methanol
• SMILES (Canonical): CC1(C(CCC2(C1CC=C(C(O2)CBr)CO)C)Br)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC=C([C@@H](O2)CBr)CO)(C)C)Br
• InChI: InChI=1S/C15H24Br2O2/c1-14(2)12-5-4-10(9-18)11(8-16)19-15(12,3)7-6-13(14)17/h4,11-13,18H,5-9H2,1-3H3/t11-,12-,13-,15-/m0/s1
• InChI Key: MXJNOJNIEWXXFS-ABHRYQDASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄Br₂O₂
• Molecular Weight: 396.16 g/mol
• Exact Mass: 396.01226 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.6917	69.17%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5907	59.07%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8287	82.87%
P-glycoprotein inhibitior	-	0.8978	89.78%
P-glycoprotein substrate	-	0.8876	88.76%
CYP3A4 substrate	+	0.5709	57.09%
CYP2C9 substrate	-	0.7830	78.30%
CYP2D6 substrate	-	0.7507	75.07%
CYP3A4 inhibition	-	0.8756	87.56%
CYP2C9 inhibition	-	0.6962	69.62%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	-	0.7149	71.49%
CYP2C8 inhibition	-	0.8191	81.91%
CYP inhibitory promiscuity	-	0.7276	72.76%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8145	81.45%
Carcinogenicity (trinary)	Non-required	0.5483	54.83%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.9156	91.56%
Skin irritation	-	0.7093	70.93%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5113	51.13%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	-	0.6217	62.17%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5403	54.03%
Acute Oral Toxicity (c)	III	0.5973	59.73%
Estrogen receptor binding	+	0.5641	56.41%
Androgen receptor binding	-	0.5312	53.12%
Thyroid receptor binding	+	0.6480	64.80%
Glucocorticoid receptor binding	-	0.4850	48.50%
Aromatase binding	-	0.6351	63.51%
PPAR gamma	-	0.6529	65.29%
Honey bee toxicity	-	0.9154	91.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	96.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.95%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	82.50%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%
CHEMBL1871	P10275	Androgen Receptor	81.89%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.81%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.76%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.47%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11338427
• LOTUS: LTS0234328
• wikiData: Q104402418