2-Ethoxy-8-hydroxy-6-methylnaphthalene-1,4-dione

Details

• Internal ID: fbb02c22-0760-4d44-a134-30197c73edff
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 2-ethoxy-8-hydroxy-6-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C13H12O4/c1-3-17-11-6-9(14)8-4-7(2)5-10(15)12(8)13(11)16/h4-6,15H,3H2,1-2H3
• InChI Key: CPFWDLLQFGVPHB-UHFFFAOYSA-N
• Popularity: 2 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): 63.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.7865	78.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8775	87.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6871	68.71%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.9703	97.03%
CYP3A4 substrate	-	0.5373	53.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.7663	76.63%
CYP2C9 inhibition	+	0.9239	92.39%
CYP2C19 inhibition	+	0.8456	84.56%
CYP2D6 inhibition	-	0.7437	74.37%
CYP1A2 inhibition	+	0.9368	93.68%
CYP2C8 inhibition	-	0.7633	76.33%
CYP inhibitory promiscuity	+	0.8133	81.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8892	88.92%
Carcinogenicity (trinary)	Non-required	0.6107	61.07%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.8434	84.34%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7184	71.84%
Micronuclear	+	0.5918	59.18%
Hepatotoxicity	+	0.7578	75.78%
skin sensitisation	+	0.5911	59.11%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7794	77.94%
Acute Oral Toxicity (c)	III	0.5035	50.35%
Estrogen receptor binding	+	0.8265	82.65%
Androgen receptor binding	+	0.7104	71.04%
Thyroid receptor binding	-	0.6542	65.42%
Glucocorticoid receptor binding	-	0.5486	54.86%
Aromatase binding	+	0.5841	58.41%
PPAR gamma	+	0.7095	70.95%
Honey bee toxicity	-	0.8902	89.02%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.92%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.71%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.72%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.64%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.35%	91.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.18%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.65%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.62%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.72%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.45%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.32%	90.71%

Plants that contains it

• Diospyros eriantha

Cross-Links

• PubChem: 163056355
• LOTUS: LTS0229676
• wikiData: Q104967500