Benzyl 3-methylbenzoate

Details

• Internal ID: 880365bc-4c03-4119-a782-8f6e4c8439fa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: benzyl 3-methylbenzoate
• InChI: InChI=1S/C15H14O2/c1-12-6-5-9-14(10-12)15(16)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
• InChI Key: MQFWKCFSZJWETP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• m-Toluylic acid, benzyl ester
• 137932-33-3
• m-Toluic acid, benzyl ester
• Benzyl 3-methylbenzoate #
• SCHEMBL6057244
• MQFWKCFSZJWETP-UHFFFAOYSA-N
• NSC17940
• NSC-17940
• AN-652/41399045

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8594	85.94%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8380	83.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5974	59.74%
P-glycoprotein inhibitior	-	0.9362	93.62%
P-glycoprotein substrate	-	0.9634	96.34%
CYP3A4 substrate	-	0.6026	60.26%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.9594	95.94%
CYP2C9 inhibition	-	0.7359	73.59%
CYP2C19 inhibition	-	0.6035	60.35%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	+	0.9035	90.35%
CYP2C8 inhibition	+	0.5351	53.51%
CYP inhibitory promiscuity	+	0.6411	64.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5439	54.39%
Carcinogenicity (trinary)	Non-required	0.6583	65.83%
Eye corrosion	-	0.6142	61.42%
Eye irritation	+	0.8727	87.27%
Skin irritation	-	0.5398	53.98%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5807	58.07%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5090	50.90%
skin sensitisation	-	0.7042	70.42%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.7495	74.95%
Acute Oral Toxicity (c)	III	0.8221	82.21%
Estrogen receptor binding	+	0.6734	67.34%
Androgen receptor binding	+	0.5866	58.66%
Thyroid receptor binding	-	0.7186	71.86%
Glucocorticoid receptor binding	-	0.8525	85.25%
Aromatase binding	+	0.6757	67.57%
PPAR gamma	-	0.8164	81.64%
Honey bee toxicity	-	0.9593	95.93%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.90%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.75%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.15%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.52%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.14%	91.71%
CHEMBL221	P23219	Cyclooxygenase-1	85.46%	90.17%
CHEMBL2535	P11166	Glucose transporter	84.30%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.33%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.60%	94.62%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.44%	100.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.15%	92.67%

Plants that contains it

• Achillea abrotanoides

Cross-Links

• PubChem: 226951
• LOTUS: LTS0215097
• wikiData: Q105169976