4-Methoxybenzoate

Details

• Internal ID: ecf3ed24-cb3b-434e-8f17-3eacd52c2135
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 4-methoxybenzoate
• SMILES (Canonical): COC1=CC=C(C=C1)C(=O)[O-]
• SMILES (Isomeric): COC1=CC=C(C=C1)C(=O)[O-]
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
• InChI Key: ZEYHEAKUIGZSGI-UHFFFAOYSA-M
• Popularity: 43 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇O₃-
• Molecular Weight: 151.14 g/mol
• Exact Mass: 151.039519081 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• p-anisate
• p-methoxybenzoate
• Methoxybenzoic acid
• 4-anisate
• 4-methoxybenzoate, 4
• 4-Methoxybenzoic acidanion
• BDBM23435
• CHEBI:16639
• 16285-97-5
• Q27102009

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.9460	94.60%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9035	90.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9798	97.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9454	94.54%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.9851	98.51%
CYP3A4 substrate	-	0.6964	69.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.9798	97.98%
CYP2C9 inhibition	-	0.9388	93.88%
CYP2C19 inhibition	-	0.8592	85.92%
CYP2D6 inhibition	-	0.9778	97.78%
CYP1A2 inhibition	+	0.6658	66.58%
CYP2C8 inhibition	-	0.8642	86.42%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5732	57.32%
Carcinogenicity (trinary)	Non-required	0.5294	52.94%
Eye corrosion	+	0.9134	91.34%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.7446	74.46%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8913	89.13%
Micronuclear	-	0.5845	58.45%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9332	93.32%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.8312	83.12%
Estrogen receptor binding	-	0.8590	85.90%
Androgen receptor binding	-	0.6829	68.29%
Thyroid receptor binding	-	0.8508	85.08%
Glucocorticoid receptor binding	-	0.8734	87.34%
Aromatase binding	-	0.6409	64.09%
PPAR gamma	-	0.7555	75.55%
Honey bee toxicity	-	0.9867	98.67%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8217	82.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	92.65%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.88%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.53%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.43%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.33%	87.67%

Plants that contains it

• Angelica sinensis
• Aquilaria sinensis
• Chromolaena odorata
• Foeniculum vulgare
• Rhododendron mucronulatum

Cross-Links

• PubChem: 3783514
• NPASS: NPC59405