(2aR,3S,4aR,5R,6R,8R,8aS)-3,6-dibromo-2a,4a,5,8-tetramethyl-2,3,4,5,6,8-hexahydro-1H-cyclobuta[i]inden-7-one

Details

• Internal ID: 94bc4765-4f82-4e1f-8c3c-a75e116edb41
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones
• IUPAC Name: (2aR,3S,4aR,5R,6R,8R,8aS)-3,6-dibromo-2a,4a,5,8-tetramethyl-2,3,4,5,6,8-hexahydro-1H-cyclobuta[i]inden-7-one
• SMILES (Canonical): CC1C(C(=O)C(C23C1(CC(C2(CC3)C)Br)C)C)Br
• SMILES (Isomeric): C[C@H]1[C@H](C(=O)[C@@H]([C@@]23[C@@]1(C[C@@H]([C@@]2(CC3)C)Br)C)C)Br
• InChI: InChI=1S/C15H22Br2O/c1-8-11(17)12(18)9(2)15-6-5-13(15,3)10(16)7-14(8,15)4/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,13-,14+,15+/m0/s1
• InChI Key: DZASHWYZXQVNJH-QCSJICNYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O
• Molecular Weight: 378.14 g/mol
• Exact Mass: 378.00169 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 1
• 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	+	0.9950	99.50%
Caco-2	+	0.6807	68.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.6726	67.26%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8917	89.17%
P-glycoprotein inhibitior	-	0.8322	83.22%
P-glycoprotein substrate	-	0.8754	87.54%
CYP3A4 substrate	+	0.5635	56.35%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.7754	77.54%
CYP3A4 inhibition	-	0.8816	88.16%
CYP2C9 inhibition	-	0.6793	67.93%
CYP2C19 inhibition	-	0.8779	87.79%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.7126	71.26%
CYP2C8 inhibition	-	0.9476	94.76%
CYP inhibitory promiscuity	-	0.9303	93.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8457	84.57%
Carcinogenicity (trinary)	Non-required	0.4076	40.76%
Eye corrosion	-	0.9273	92.73%
Eye irritation	-	0.7170	71.70%
Skin irritation	+	0.5102	51.02%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6586	65.86%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.5881	58.81%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6133	61.33%
Acute Oral Toxicity (c)	III	0.6122	61.22%
Estrogen receptor binding	+	0.5832	58.32%
Androgen receptor binding	+	0.6431	64.31%
Thyroid receptor binding	-	0.6179	61.79%
Glucocorticoid receptor binding	-	0.6302	63.02%
Aromatase binding	-	0.5879	58.79%
PPAR gamma	-	0.7101	71.01%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.19%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.65%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.81%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.44%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.36%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.71%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11760616
• LOTUS: LTS0076644
• wikiData: Q104991687