Qabmwyherqjvht-uhfffaoysa-

Details

• Internal ID: 97fce87b-b1ca-45ca-8dff-43e1f334d039
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: methyl 2-(3-bromo-5-hydroxy-4-methoxyphenyl)acetate
• InChI: InChI=1S/C10H11BrO4/c1-14-9(13)5-6-3-7(11)10(15-2)8(12)4-6/h3-4,12H,5H2,1-2H3
• InChI Key: QABMWYHERQJVHT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁BrO₄
• Molecular Weight: 275.10 g/mol
• Exact Mass: 273.98407 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• QABMWYHERQJVHT-UHFFFAOYSA-
• InChI=1/C10H11BrO4/c1-14-9(13)5-6-3-7(11)10(15-2)8(12)4-6/h3-4,12H,5H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	+	0.8638	86.38%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8431	84.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8438	84.38%
P-glycoprotein inhibitior	-	0.9566	95.66%
P-glycoprotein substrate	-	0.9312	93.12%
CYP3A4 substrate	-	0.5929	59.29%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7548	75.48%
CYP3A4 inhibition	-	0.8023	80.23%
CYP2C9 inhibition	-	0.7702	77.02%
CYP2C19 inhibition	-	0.7393	73.93%
CYP2D6 inhibition	-	0.8497	84.97%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	-	0.8061	80.61%
CYP inhibitory promiscuity	-	0.7084	70.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6299	62.99%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.8843	88.43%
Eye irritation	+	0.9534	95.34%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5356	53.56%
Micronuclear	-	0.6013	60.13%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8074	80.74%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8192	81.92%
Acute Oral Toxicity (c)	III	0.6382	63.82%
Estrogen receptor binding	+	0.5880	58.80%
Androgen receptor binding	-	0.7457	74.57%
Thyroid receptor binding	-	0.7127	71.27%
Glucocorticoid receptor binding	-	0.6699	66.99%
Aromatase binding	+	0.5600	56.00%
PPAR gamma	-	0.6903	69.03%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9762	97.62%

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	96.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.07%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.59%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.72%	96.95%
CHEMBL2535	P11166	Glucose transporter	85.44%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.16%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11219575
• LOTUS: LTS0157022
• wikiData: Q105217322