2-Methoxybenzyl-2-hydroxy benzoate

Details

• Internal ID: 78e7080b-40e5-44c8-8155-b302197c2988
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
• IUPAC Name: (2-methoxyphenyl)methyl 2-hydroxybenzoate
• InChI: InChI=1S/C15H14O4/c1-18-14-9-5-2-6-11(14)10-19-15(17)12-7-3-4-8-13(12)16/h2-9,16H,10H2,1H3
• InChI Key: YLHAQKVIXLQIFW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 2-methoxybenzyl-2-hydroxy benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8594	85.94%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9352	93.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7032	70.32%
P-glycoprotein inhibitior	-	0.9133	91.33%
P-glycoprotein substrate	-	0.9030	90.30%
CYP3A4 substrate	-	0.5247	52.47%
CYP2C9 substrate	-	0.8157	81.57%
CYP2D6 substrate	-	0.8398	83.98%
CYP3A4 inhibition	-	0.9023	90.23%
CYP2C9 inhibition	-	0.6930	69.30%
CYP2C19 inhibition	-	0.5870	58.70%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5951	59.51%
CYP inhibitory promiscuity	+	0.5676	56.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7192	71.92%
Carcinogenicity (trinary)	Non-required	0.6888	68.88%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.8967	89.67%
Skin irritation	-	0.7085	70.85%
Skin corrosion	-	0.9892	98.92%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6494	64.94%
Micronuclear	+	0.5466	54.66%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9014	90.14%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5511	55.11%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	+	0.6544	65.44%
Androgen receptor binding	-	0.6289	62.89%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7033	70.33%
Aromatase binding	+	0.7797	77.97%
PPAR gamma	+	0.5563	55.63%
Honey bee toxicity	-	0.9180	91.80%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9776	97.76%

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	97.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL2535	P11166	Glucose transporter	92.97%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.66%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.16%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.13%	89.62%
CHEMBL4208	P20618	Proteasome component C5	82.95%	90.00%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	80.69%	80.00%

Plants that contains it

• Brickellia veronicaefolia

Cross-Links

• PubChem: 7798110
• LOTUS: LTS0215998
• wikiData: Q103815803