2-[(3-Bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]but-3-enyl acetate

Details

• Internal ID: 9147bff0-f1d8-4835-82bf-69c4b82e593d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]but-3-enyl acetate
• InChI: InChI=1S/C16H25BrO2/c1-6-13(10-19-12(3)18)9-14-11(2)7-8-15(17)16(14,4)5/h6,13-15H,1-2,7-10H2,3-5H3
• InChI Key: AGXPZYPVDGCMPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅BrO₂
• Molecular Weight: 329.27 g/mol
• Exact Mass: 328.10379 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.5327	53.27%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6975	69.75%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8977	89.77%
OATP1B3 inhibitior	+	0.8165	81.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7867	78.67%
P-glycoprotein inhibitior	-	0.8821	88.21%
P-glycoprotein substrate	-	0.8566	85.66%
CYP3A4 substrate	+	0.5981	59.81%
CYP2C9 substrate	+	0.5878	58.78%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.7212	72.12%
CYP2C19 inhibition	-	0.6032	60.32%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.6529	65.29%
CYP2C8 inhibition	-	0.8125	81.25%
CYP inhibitory promiscuity	-	0.6647	66.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7045	70.45%
Carcinogenicity (trinary)	Non-required	0.4933	49.33%
Eye corrosion	-	0.9026	90.26%
Eye irritation	-	0.6684	66.84%
Skin irritation	-	0.5806	58.06%
Skin corrosion	-	0.9869	98.69%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7287	72.87%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5846	58.46%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8664	86.64%
Nephrotoxicity	+	0.4602	46.02%
Acute Oral Toxicity (c)	III	0.7133	71.33%
Estrogen receptor binding	-	0.5147	51.47%
Androgen receptor binding	-	0.5569	55.69%
Thyroid receptor binding	-	0.6629	66.29%
Glucocorticoid receptor binding	+	0.5402	54.02%
Aromatase binding	-	0.5632	56.32%
PPAR gamma	-	0.6707	67.07%
Honey bee toxicity	-	0.7262	72.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.00%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.54%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.00%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	89.64%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.10%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.29%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.49%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.39%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.01%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.66%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163044793
• LOTUS: LTS0266573
• wikiData: Q104912089