2,6-Dihydroxy-3,4-dimethylbenzoic acid methyl ester

Details

• Internal ID: f1478f1a-0925-4162-bb77-d2cfc2529fda
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
• IUPAC Name: methyl 2,6-dihydroxy-3,4-dimethylbenzoate
• InChI: InChI=1S/C10H12O4/c1-5-4-7(11)8(10(13)14-3)9(12)6(5)2/h4,11-12H,1-3H3
• InChI Key: RZZNYUWDWOBFAR-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9533	95.33%
Caco-2	+	0.7764	77.64%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8589	85.89%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.8952	89.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9358	93.58%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9612	96.12%
CYP3A4 substrate	-	0.6032	60.32%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8335	83.35%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.8578	85.78%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.8477	84.77%
CYP2C8 inhibition	-	0.7891	78.91%
CYP inhibitory promiscuity	-	0.7765	77.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7082	70.82%
Carcinogenicity (trinary)	Non-required	0.7717	77.17%
Eye corrosion	-	0.7605	76.05%
Eye irritation	+	0.8964	89.64%
Skin irritation	-	0.5703	57.03%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6469	64.69%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5660	56.60%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.7725	77.25%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6854	68.54%
Acute Oral Toxicity (c)	II	0.6167	61.67%
Estrogen receptor binding	-	0.4908	49.08%
Androgen receptor binding	-	0.6117	61.17%
Thyroid receptor binding	-	0.6328	63.28%
Glucocorticoid receptor binding	-	0.8303	83.03%
Aromatase binding	-	0.7764	77.64%
PPAR gamma	-	0.6333	63.33%
Honey bee toxicity	-	0.9769	97.69%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9211	92.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.67%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.39%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.96%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.79%	86.33%

Plants that contains it

• Picea morrisonicola

Cross-Links

• PubChem: 85782817
• LOTUS: LTS0011581
• wikiData: Q105248715