5-(4-Carboxyphenoxy)-2-methoxybenzoic acid

Details

• Internal ID: 712101fa-d68a-4325-8fa4-68e2348f55cd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 5-(4-carboxyphenoxy)-2-methoxybenzoic acid
• InChI: InChI=1S/C15H12O6/c1-20-13-7-6-11(8-12(13)15(18)19)21-10-4-2-9(3-5-10)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)
• InChI Key: MMJGGNPWGQSTGP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.5660	56.60%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9345	93.45%
OATP2B1 inhibitior	-	0.7233	72.33%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5509	55.09%
P-glycoprotein inhibitior	-	0.8612	86.12%
P-glycoprotein substrate	-	0.9709	97.09%
CYP3A4 substrate	-	0.6770	67.70%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.9555	95.55%
CYP2C9 inhibition	-	0.5236	52.36%
CYP2C19 inhibition	-	0.8075	80.75%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	+	0.5092	50.92%
CYP2C8 inhibition	+	0.6746	67.46%
CYP inhibitory promiscuity	-	0.8013	80.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6389	63.89%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	-	0.9786	97.86%
Eye irritation	+	0.8676	86.76%
Skin irritation	-	0.6567	65.67%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8453	84.53%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9758	97.58%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.7537	75.37%
Acute Oral Toxicity (c)	II	0.4648	46.48%
Estrogen receptor binding	+	0.8882	88.82%
Androgen receptor binding	+	0.6993	69.93%
Thyroid receptor binding	+	0.6025	60.25%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	+	0.7691	76.91%
PPAR gamma	+	0.5803	58.03%
Honey bee toxicity	-	0.8763	87.63%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9870	98.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.67%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	94.63%	87.67%
CHEMBL4208	P20618	Proteasome component C5	94.59%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	92.17%	90.20%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.08%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.54%	99.17%
CHEMBL3194	P02766	Transthyretin	90.49%	90.71%
CHEMBL2535	P11166	Glucose transporter	90.44%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.18%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.95%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.52%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.20%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.29%	95.50%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.55%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.64%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	80.10%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162997010
• LOTUS: LTS0246231
• wikiData: Q105167787