2,4-Dibromo-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-3-methylphenol

Details

• Internal ID: 4d824ffb-032e-470f-8f49-4968d9197944
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,4-dibromo-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-3-methylphenol
• InChI: InChI=1S/C15H18Br2O/c1-8-11(16)6-10(13(18)12(8)17)14(2)5-4-9-7-15(9,14)3/h6,9,18H,4-5,7H2,1-3H3
• InChI Key: RZKAMLNZFWGFSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈Br₂O
• Molecular Weight: 374.11 g/mol
• Exact Mass: 373.97039 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.30
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8837	88.37%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6392	63.92%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7155	71.55%
P-glycoprotein inhibitior	-	0.9487	94.87%
P-glycoprotein substrate	-	0.8169	81.69%
CYP3A4 substrate	+	0.5736	57.36%
CYP2C9 substrate	+	0.7912	79.12%
CYP2D6 substrate	+	0.3970	39.70%
CYP3A4 inhibition	-	0.8293	82.93%
CYP2C9 inhibition	+	0.5280	52.80%
CYP2C19 inhibition	-	0.6659	66.59%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	+	0.5614	56.14%
CYP2C8 inhibition	+	0.5850	58.50%
CYP inhibitory promiscuity	-	0.5506	55.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6001	60.01%
Carcinogenicity (trinary)	Danger	0.4110	41.10%
Eye corrosion	-	0.9636	96.36%
Eye irritation	+	0.7358	73.58%
Skin irritation	-	0.6479	64.79%
Skin corrosion	-	0.9125	91.25%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4528	45.28%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5578	55.78%
skin sensitisation	-	0.7692	76.92%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8877	88.77%
Acute Oral Toxicity (c)	III	0.5652	56.52%
Estrogen receptor binding	+	0.6611	66.11%
Androgen receptor binding	+	0.6050	60.50%
Thyroid receptor binding	+	0.5484	54.84%
Glucocorticoid receptor binding	+	0.5888	58.88%
Aromatase binding	-	0.5412	54.12%
PPAR gamma	+	0.5670	56.70%
Honey bee toxicity	-	0.9596	95.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.80%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.32%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.10%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.68%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.12%	93.40%
CHEMBL4208	P20618	Proteasome component C5	82.30%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.56%	94.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.16%	91.79%
CHEMBL1871	P10275	Androgen Receptor	81.05%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.87%	94.45%
CHEMBL240	Q12809	HERG	80.27%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051486
• LOTUS: LTS0128142
• wikiData: Q105248423