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

Details

• Internal ID: 0a7e1e00-3bdf-47e2-afb8-f0dfeca04d61
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2R,7S,9aS)-7-bromo-2-(bromomethyl)-3,6,6,9a-tetramethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepin-5-yl] acetate
• SMILES (Canonical): CC1=CC(C2C(C(CCC2(OC1CBr)C)Br)(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(C2[C@](CC[C@@H](C2(C)C)Br)(O[C@H]1CBr)C)OC(=O)C
• InChI: InChI=1S/C17H26Br2O3/c1-10-8-12(21-11(2)20)15-16(3,4)14(19)6-7-17(15,5)22-13(10)9-18/h8,12-15H,6-7,9H2,1-5H3/t12?,13-,14-,15?,17-/m0/s1
• InChI Key: SHAOOENYDOJZIP-DUBHMAKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆Br₂O₃
• Molecular Weight: 438.20 g/mol
• Exact Mass: 438.02282 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.6448	64.48%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5719	57.19%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9255	92.55%
P-glycoprotein inhibitior	-	0.7896	78.96%
P-glycoprotein substrate	-	0.7882	78.82%
CYP3A4 substrate	+	0.6381	63.81%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.8887	88.87%
CYP2C9 inhibition	-	0.6430	64.30%
CYP2C19 inhibition	-	0.7466	74.66%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.6426	64.26%
CYP2C8 inhibition	-	0.6491	64.91%
CYP inhibitory promiscuity	-	0.8299	82.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7681	76.81%
Carcinogenicity (trinary)	Non-required	0.4951	49.51%
Eye corrosion	-	0.9731	97.31%
Eye irritation	-	0.9507	95.07%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5698	56.98%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6218	62.18%
skin sensitisation	-	0.6050	60.50%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5857	58.57%
Acute Oral Toxicity (c)	III	0.5500	55.00%
Estrogen receptor binding	+	0.7560	75.60%
Androgen receptor binding	-	0.5728	57.28%
Thyroid receptor binding	+	0.6799	67.99%
Glucocorticoid receptor binding	+	0.6127	61.27%
Aromatase binding	-	0.5453	54.53%
PPAR gamma	+	0.5446	54.46%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5005	50.05%
Fish aquatic toxicity	+	0.9923	99.23%

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	97.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.01%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.51%	97.28%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162980043
• LOTUS: LTS0117985
• wikiData: Q105252766