Knecqhsbkjprpc-uhfffaoysa-

Details

• Internal ID: 9886f9a5-07bb-4e56-8dcc-096c07b95066
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(3-bromo-5-hydroxy-4-methoxyphenyl)acetic acid
• SMILES (Canonical): COC1=C(C=C(C=C1Br)CC(=O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1Br)CC(=O)O)O
• InChI: InChI=1S/C9H9BrO4/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3,11H,4H2,1H3,(H,12,13)
• InChI Key: KNECQHSBKJPRPC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉BrO₄
• Molecular Weight: 261.07 g/mol
• Exact Mass: 259.96842 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• InChI=1/C9H9BrO4/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3,11H,4H2,1H3,(H,12,13)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9472	94.72%
Caco-2	+	0.7942	79.42%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8458	84.58%
P-glycoprotein inhibitior	-	0.9773	97.73%
P-glycoprotein substrate	-	0.9641	96.41%
CYP3A4 substrate	-	0.6443	64.43%
CYP2C9 substrate	+	0.5716	57.16%
CYP2D6 substrate	-	0.7832	78.32%
CYP3A4 inhibition	-	0.8354	83.54%
CYP2C9 inhibition	-	0.6086	60.86%
CYP2C19 inhibition	-	0.8720	87.20%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	-	0.7516	75.16%
CYP2C8 inhibition	-	0.8093	80.93%
CYP inhibitory promiscuity	-	0.7660	76.60%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6556	65.56%
Carcinogenicity (trinary)	Non-required	0.4634	46.34%
Eye corrosion	-	0.8957	89.57%
Eye irritation	+	0.9576	95.76%
Skin irritation	+	0.5147	51.47%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6047	60.47%
Micronuclear	+	0.6170	61.70%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7242	72.42%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.9006	90.06%
Acute Oral Toxicity (c)	III	0.5709	57.09%
Estrogen receptor binding	-	0.5384	53.84%
Androgen receptor binding	-	0.7929	79.29%
Thyroid receptor binding	-	0.7976	79.76%
Glucocorticoid receptor binding	-	0.5626	56.26%
Aromatase binding	-	0.6724	67.24%
PPAR gamma	-	0.7310	73.10%
Honey bee toxicity	-	0.9515	95.15%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9227	92.27%

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	95.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.39%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.07%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.97%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.37%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.31%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.97%	99.15%
CHEMBL2535	P11166	Glucose transporter	81.15%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11207704
• LOTUS: LTS0228537
• wikiData: Q105143359