Lztwxxjtdlqtat-uhfffaoysa-

Details

• Internal ID: 1d8e9100-60dc-4a8e-b3be-df23566425cb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CCC1=CC(=O)C=C(C1=O)OC
• SMILES (Isomeric): CCC1=CC(=O)C=C(C1=O)OC
• InChI: InChI=1S/C9H10O3/c1-3-6-4-7(10)5-8(12-2)9(6)11/h4-5H,3H2,1-2H3
• InChI Key: LZTWXXJTDLQTAT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• LZTWXXJTDLQTAT-UHFFFAOYSA-
• 2-Ethyl-6-methoxy-[1,4]benzoquinone
• InChI=1/C9H10O3/c1-3-6-4-7(10)5-8(12-2)9(6)11/h4-5H,3H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7930	79.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8592	85.92%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9275	92.75%
P-glycoprotein inhibitior	-	0.9729	97.29%
P-glycoprotein substrate	-	0.9363	93.63%
CYP3A4 substrate	-	0.6368	63.68%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	-	0.8422	84.22%
CYP2C19 inhibition	-	0.6119	61.19%
CYP2D6 inhibition	-	0.8486	84.86%
CYP1A2 inhibition	-	0.6471	64.71%
CYP2C8 inhibition	-	0.9145	91.45%
CYP inhibitory promiscuity	-	0.5270	52.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6940	69.40%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.7359	73.59%
Eye irritation	+	0.9499	94.99%
Skin irritation	-	0.5172	51.72%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7000	70.00%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5514	55.14%
skin sensitisation	+	0.6478	64.78%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5926	59.26%
Acute Oral Toxicity (c)	III	0.6518	65.18%
Estrogen receptor binding	-	0.8685	86.85%
Androgen receptor binding	-	0.5392	53.92%
Thyroid receptor binding	-	0.7494	74.94%
Glucocorticoid receptor binding	-	0.9023	90.23%
Aromatase binding	-	0.7784	77.84%
PPAR gamma	-	0.8628	86.28%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8726	87.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.57%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.58%	85.30%

Plants that contains it

• Miconia lepidota

Cross-Links

• PubChem: 21592367
• LOTUS: LTS0064956
• wikiData: Q105160123