Benzenemethanol, 2-methoxy-, benzoate

Details

• Internal ID: f4f8bb46-385f-48e7-b341-df202d732e8c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (2-methoxyphenyl)methyl benzoate
• SMILES (Canonical): COC1=CC=CC=C1COC(=O)C2=CC=CC=C2
• SMILES (Isomeric): COC1=CC=CC=C1COC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C15H14O3/c1-17-14-10-6-5-9-13(14)11-18-15(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChI Key: BZUHSQFJABFAHL-UHFFFAOYSA-N
• Popularity: 7 references 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: 3.20
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-Methoxybenzyl benzoate
• Benzenemethanol, 2-methoxy-, benzoate
• CHEMBL498647
• 64421-25-6
• SCHEMBL6667180
• DTXSID50214675
• BDBM50479171
• AKOS017016428
• Q63392251

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.9000	90.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9403	94.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9756	97.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5245	52.45%
P-glycoprotein inhibitior	-	0.9254	92.54%
P-glycoprotein substrate	-	0.9207	92.07%
CYP3A4 substrate	-	0.6060	60.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.9411	94.11%
CYP2C9 inhibition	-	0.6483	64.83%
CYP2C19 inhibition	+	0.6501	65.01%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	+	0.8920	89.20%
CYP2C8 inhibition	+	0.5435	54.35%
CYP inhibitory promiscuity	+	0.7977	79.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7192	71.92%
Carcinogenicity (trinary)	Non-required	0.5856	58.56%
Eye corrosion	-	0.9233	92.33%
Eye irritation	+	0.8880	88.80%
Skin irritation	-	0.7015	70.15%
Skin corrosion	-	0.9860	98.60%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5188	51.88%
Micronuclear	-	0.5385	53.85%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8709	87.09%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5192	51.92%
Acute Oral Toxicity (c)	III	0.7882	78.82%
Estrogen receptor binding	+	0.6532	65.32%
Androgen receptor binding	-	0.7270	72.70%
Thyroid receptor binding	-	0.6838	68.38%
Glucocorticoid receptor binding	-	0.5990	59.90%
Aromatase binding	+	0.7994	79.94%
PPAR gamma	-	0.6901	69.01%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9806	98.06%

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	95.55%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL2535	P11166	Glucose transporter	92.30%	98.75%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.41%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.51%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.45%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	85.81%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.74%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.11%	90.00%

Plants that contains it

• Aniba ferrea
• Balantiopsis rosea
• Desmos chinensis
• Desmos cochinchinensis
• Uvaria chamae
• Uvaria grandiflora
• Uvaria rufa

Cross-Links

• PubChem: 3085295
• LOTUS: LTS0264146
• wikiData: Q105228204