Wettstein A

Details

• Internal ID: 56df0abf-a612-44de-af79-a7d42eabdaa8
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 4,5-dimethoxybenzo[g][1,3]benzodioxole
• InChI: InChI=1S/C13H12O4/c1-14-10-8-5-3-4-6-9(8)11-13(12(10)15-2)17-7-16-11/h3-6H,7H2,1-2H3
• InChI Key: JRTKQSYUDQVSHV-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• JRTKQSYUDQVSHV-UHFFFAOYSA-N
• 1,2-methylenedioxy-3,4-dimethoxynaphthalene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6146	61.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9673	96.73%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6105	61.05%
P-glycoprotein inhibitior	-	0.9475	94.75%
P-glycoprotein substrate	-	0.9467	94.67%
CYP3A4 substrate	-	0.5831	58.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3798	37.98%
CYP3A4 inhibition	+	0.8714	87.14%
CYP2C9 inhibition	+	0.9183	91.83%
CYP2C19 inhibition	+	0.9589	95.89%
CYP2D6 inhibition	+	0.9174	91.74%
CYP1A2 inhibition	+	0.8556	85.56%
CYP2C8 inhibition	-	0.8293	82.93%
CYP inhibitory promiscuity	+	0.9451	94.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Warning	0.4338	43.38%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.9221	92.21%
Skin irritation	-	0.7483	74.83%
Skin corrosion	-	0.9687	96.87%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5244	52.44%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.5485	54.85%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6522	65.22%
Acute Oral Toxicity (c)	III	0.6307	63.07%
Estrogen receptor binding	+	0.7047	70.47%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	-	0.5137	51.37%
Glucocorticoid receptor binding	-	0.6562	65.62%
Aromatase binding	-	0.7290	72.90%
PPAR gamma	-	0.7771	77.71%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8500	85.00%
Fish aquatic toxicity	+	0.9472	94.72%

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	98.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	89.65%	92.51%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.71%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.69%	93.99%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.45%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.85%	96.00%

Plants that contains it

• Pseudomarsupidium decipiens

Cross-Links

• PubChem: 12558263
• LOTUS: LTS0029815
• wikiData: Q105134095