Benzyl 2-methoxybenzoate

Details

• Internal ID: b54215b0-2b6a-47c6-8e24-949c7dcd6310
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
• IUPAC Name: benzyl 2-methoxybenzoate
• SMILES (Canonical): COC1=CC=CC=C1C(=O)OCC2=CC=CC=C2
• SMILES (Isomeric): COC1=CC=CC=C1C(=O)OCC2=CC=CC=C2
• InChI: InChI=1S/C15H14O3/c1-17-14-10-6-5-9-13(14)15(16)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChI Key: QEQSUVJMTPTKRW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 75679-47-9
• Benzoic acid, 2-methoxy-, phenylmethyl ester
• Benzyl 2-methoxybenzoate #
• SCHEMBL8432905
• DTXSID30342829
• QEQSUVJMTPTKRW-UHFFFAOYSA-N
• 2-Methoxybenzoic acid, benzyl ester
• AKOS003503245

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8899	88.99%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9496	94.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9820	98.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6193	61.93%
P-glycoprotein inhibitior	-	0.8814	88.14%
P-glycoprotein substrate	-	0.9270	92.70%
CYP3A4 substrate	-	0.5918	59.18%
CYP2C9 substrate	-	0.7920	79.20%
CYP2D6 substrate	-	0.7968	79.68%
CYP3A4 inhibition	-	0.9387	93.87%
CYP2C9 inhibition	-	0.6412	64.12%
CYP2C19 inhibition	+	0.7827	78.27%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	+	0.9210	92.10%
CYP2C8 inhibition	+	0.5447	54.47%
CYP inhibitory promiscuity	+	0.7667	76.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7192	71.92%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.8927	89.27%
Eye irritation	+	0.8560	85.60%
Skin irritation	-	0.6607	66.07%
Skin corrosion	-	0.9881	98.81%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4625	46.25%
Micronuclear	-	0.5211	52.11%
Hepatotoxicity	+	0.5714	57.14%
skin sensitisation	-	0.9142	91.42%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.7583	75.83%
Estrogen receptor binding	+	0.5708	57.08%
Androgen receptor binding	+	0.5551	55.51%
Thyroid receptor binding	-	0.7042	70.42%
Glucocorticoid receptor binding	-	0.7855	78.55%
Aromatase binding	+	0.6819	68.19%
PPAR gamma	-	0.8102	81.02%
Honey bee toxicity	-	0.9205	92.05%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9793	97.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.69%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	92.75%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.00%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.86%	98.75%
CHEMBL3891	P07384	Calpain 1	84.27%	93.04%

Plants that contains it

• Ageratina anisochroma
• Anemone coronaria
• Aniba ferrea
• Asplenium ruprechtii
• Desmos chinensis
• Myrceugenia exsucca
• Styphelia humifusa
• Uvaria grandiflora
• Uvaria kirkii

Cross-Links

• PubChem: 584904
• NPASS: NPC65997
• LOTUS: LTS0131329
• wikiData: Q82113816