4-methoxy-7-methylbenzo[d][1,3]dioxol-5-OL

Details

• Internal ID: aec720d3-e736-4675-b79b-b87049ec2a33
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 4-methoxy-7-methyl-1,3-benzodioxol-5-ol
• SMILES (Canonical): CC1=CC(=C(C2=C1OCO2)OC)O
• SMILES (Isomeric): CC1=CC(=C(C2=C1OCO2)OC)O
• InChI: InChI=1S/C9H10O4/c1-5-3-6(10)8(11-2)9-7(5)12-4-13-9/h3,10H,4H2,1-2H3
• InChI Key: BQRNCHMQFXWCEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 4-methoxy-7-methyl-1,3-benzodioxol-5-ol
• 4-methoxy-7-methylbenzo(d)(1,3)dioxol-5-OL
• RefChem:99608
• CHEBI:211713

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.7800	78.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6443	64.43%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9583	95.83%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8068	80.68%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9772	97.72%
CYP3A4 substrate	-	0.6531	65.31%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.6622	66.22%
CYP3A4 inhibition	+	0.6023	60.23%
CYP2C9 inhibition	+	0.5231	52.31%
CYP2C19 inhibition	+	0.5611	56.11%
CYP2D6 inhibition	-	0.5137	51.37%
CYP1A2 inhibition	+	0.7240	72.40%
CYP2C8 inhibition	-	0.8547	85.47%
CYP inhibitory promiscuity	+	0.6861	68.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9048	90.48%
Carcinogenicity (trinary)	Non-required	0.4212	42.12%
Eye corrosion	-	0.9729	97.29%
Eye irritation	+	0.9790	97.90%
Skin irritation	-	0.6981	69.81%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6433	64.33%
Micronuclear	+	0.6181	61.81%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5670	56.70%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.5656	56.56%
Estrogen receptor binding	-	0.6490	64.90%
Androgen receptor binding	-	0.7453	74.53%
Thyroid receptor binding	-	0.6333	63.33%
Glucocorticoid receptor binding	-	0.8272	82.72%
Aromatase binding	-	0.8489	84.89%
PPAR gamma	-	0.6619	66.19%
Honey bee toxicity	-	0.9544	95.44%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7402	74.02%

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	98.07%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.20%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.65%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.30%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.06%	93.40%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.05%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.87%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.41%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683509
• LOTUS: LTS0183190
• wikiData: Q104944523