Majapolone

Details

• Internal ID: ebeb956d-4377-423f-9dd4-4818732550be
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: 4-(4-bromo-3,3-dimethylcyclohexyl)-4-hydroxycyclohex-2-en-1-one
• InChI: InChI=1S/C14H21BrO2/c1-13(2)9-10(3-4-12(13)15)14(17)7-5-11(16)6-8-14/h5,7,10,12,17H,3-4,6,8-9H2,1-2H3
• InChI Key: JZGTULZWFXGHMA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁BrO₂
• Molecular Weight: 301.22 g/mol
• Exact Mass: 300.07249 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Majapolone
• NSC-692209

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6704	67.04%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8793	87.93%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9266	92.66%
P-glycoprotein inhibitior	-	0.9388	93.88%
P-glycoprotein substrate	-	0.9208	92.08%
CYP3A4 substrate	+	0.6036	60.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.8992	89.92%
CYP2C9 inhibition	-	0.7399	73.99%
CYP2C19 inhibition	-	0.8282	82.82%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.8945	89.45%
CYP2C8 inhibition	-	0.9336	93.36%
CYP inhibitory promiscuity	-	0.8749	87.49%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8151	81.51%
Carcinogenicity (trinary)	Non-required	0.5527	55.27%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.7736	77.36%
Skin irritation	-	0.5979	59.79%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7140	71.40%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5017	50.17%
skin sensitisation	+	0.5171	51.71%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5802	58.02%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5561	55.61%
Acute Oral Toxicity (c)	III	0.6959	69.59%
Estrogen receptor binding	-	0.5591	55.91%
Androgen receptor binding	-	0.7346	73.46%
Thyroid receptor binding	-	0.5425	54.25%
Glucocorticoid receptor binding	+	0.8306	83.06%
Aromatase binding	-	0.5755	57.55%
PPAR gamma	-	0.7164	71.64%
Honey bee toxicity	-	0.9314	93.14%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9955	99.55%

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	95.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.60%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.10%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.79%	92.94%
CHEMBL1871	P10275	Androgen Receptor	86.70%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.57%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.30%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5494454
• LOTUS: LTS0087005
• wikiData: Q105137393