3-(p-Carboxyphenoxy)-p-anisic acid

Details

• Internal ID: b4fa946b-ec9c-4e75-96e3-7c2ea7c659a1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(4-carboxyphenoxy)-4-methoxybenzoic acid
• SMILES (Canonical): COC1=C(C=C(C=C1)C(=O)O)OC2=CC=C(C=C2)C(=O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C(=O)O)OC2=CC=C(C=C2)C(=O)O
• InChI: InChI=1S/C15H12O6/c1-20-12-7-4-10(15(18)19)8-13(12)21-11-5-2-9(3-6-11)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)
• InChI Key: COFOCGVAKIWASJ-UHFFFAOYSA-N
• Popularity: 0 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

• 24724-87-6
• Benzoic acid, 3-(4-carboxyphenoxy)-4-methoxy-
• DTXSID40347769
• COFOCGVAKIWASJ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	+	0.5368	53.68%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.9044	90.44%
OATP2B1 inhibitior	-	0.7176	71.76%
OATP1B1 inhibitior	+	0.9683	96.83%
OATP1B3 inhibitior	+	0.8927	89.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5214	52.14%
P-glycoprotein inhibitior	-	0.9049	90.49%
P-glycoprotein substrate	-	0.9726	97.26%
CYP3A4 substrate	-	0.6380	63.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.9622	96.22%
CYP2C9 inhibition	+	0.5441	54.41%
CYP2C19 inhibition	-	0.7409	74.09%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	-	0.5685	56.85%
CYP2C8 inhibition	+	0.6784	67.84%
CYP inhibitory promiscuity	-	0.8311	83.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6945	69.45%
Carcinogenicity (trinary)	Non-required	0.6044	60.44%
Eye corrosion	-	0.9616	96.16%
Eye irritation	+	0.7857	78.57%
Skin irritation	-	0.6532	65.32%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7755	77.55%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5906	59.06%
skin sensitisation	-	0.9457	94.57%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6819	68.19%
Acute Oral Toxicity (c)	III	0.5578	55.78%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	-	0.4823	48.23%
Thyroid receptor binding	-	0.5242	52.42%
Glucocorticoid receptor binding	+	0.5621	56.21%
Aromatase binding	+	0.8488	84.88%
PPAR gamma	-	0.5460	54.60%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	95.38%	86.33%
CHEMBL4208	P20618	Proteasome component C5	94.17%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	93.63%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.35%	99.17%
CHEMBL3194	P02766	Transthyretin	92.54%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.70%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.33%	96.00%
CHEMBL2535	P11166	Glucose transporter	87.09%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.33%	87.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.60%	94.42%

Plants that contains it

• Pinus mugo

Cross-Links

• PubChem: 625622
• LOTUS: LTS0116471
• wikiData: Q82121990