2-Ethoxy-5-hydroxy-7-methylnaphthalene-1,4-dione

Details

• Internal ID: bd0aa802-9e24-4720-a5d0-74a72714e346
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 2-ethoxy-5-hydroxy-7-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C13H12O4/c1-3-17-11-6-10(15)12-8(13(11)16)4-7(2)5-9(12)14/h4-6,14H,3H2,1-2H3
• InChI Key: OAVJTPUADLLFAJ-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	+	0.8190	81.90%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8775	87.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9039	90.39%
P-glycoprotein inhibitior	-	0.8897	88.97%
P-glycoprotein substrate	-	0.9558	95.58%
CYP3A4 substrate	-	0.5191	51.91%
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	-	0.8031	80.31%
CYP inhibitory promiscuity	+	0.8133	81.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8892	88.92%
Carcinogenicity (trinary)	Non-required	0.6107	61.07%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.8742	87.42%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6781	67.81%
Micronuclear	+	0.5918	59.18%
Hepatotoxicity	+	0.6817	68.17%
skin sensitisation	+	0.5911	59.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7787	77.87%
Acute Oral Toxicity (c)	III	0.5035	50.35%
Estrogen receptor binding	+	0.9188	91.88%
Androgen receptor binding	+	0.6425	64.25%
Thyroid receptor binding	-	0.7541	75.41%
Glucocorticoid receptor binding	-	0.4721	47.21%
Aromatase binding	+	0.6156	61.56%
PPAR gamma	+	0.6071	60.71%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL1951	P21397	Monoamine oxidase A	97.74%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.87%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.84%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.93%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.21%	92.68%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.18%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.07%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	80.72%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.46%	90.71%

Plants that contains it

• Diospyros eriantha

Cross-Links

• PubChem: 163029761
• LOTUS: LTS0055182
• wikiData: Q105188836