Lysichitalexin

Details

• Internal ID: 13318f91-7f33-4678-bfab-b63513f49d07
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1-methoxy-4-(2-nitroethyl)benzene
• InChI: InChI=1S/C9H11NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-5H,6-7H2,1H3
• InChI Key: OKXIIWYHEHONRQ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₃
• Molecular Weight: 181.19 g/mol
• Exact Mass: 181.07389321 g/mol
• Topological Polar Surface Area (TPSA): 55.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 31236-71-2
• 1-Methoxy-4-(2-Nitroethyl)-benzene
• para-Methoxy-beta-nitroethanol
• SCHEMBL490893
• methoxy-4-(2-nitroethyl)benzene
• DTXSID50333178
• OKXIIWYHEHONRQ-UHFFFAOYSA-N
• methoxy-4-(2-nitroethyl) benzene
• 2-(4-methoxyphenyl)-1-nitroethane
• 1-methoxy-4-(2-nitro-ethyl)-benzene
• AKOS006276388

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.9627	96.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7988	79.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6954	69.54%
P-glycoprotein inhibitior	-	0.9846	98.46%
P-glycoprotein substrate	-	0.9183	91.83%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.8163	81.63%
CYP2D6 substrate	-	0.7597	75.97%
CYP3A4 inhibition	-	0.8517	85.17%
CYP2C9 inhibition	-	0.7543	75.43%
CYP2C19 inhibition	-	0.6572	65.72%
CYP2D6 inhibition	-	0.8436	84.36%
CYP1A2 inhibition	+	0.6171	61.71%
CYP2C8 inhibition	-	0.8353	83.53%
CYP inhibitory promiscuity	-	0.6289	62.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5935	59.35%
Carcinogenicity (trinary)	Non-required	0.5732	57.32%
Eye corrosion	-	0.9077	90.77%
Eye irritation	+	0.9531	95.31%
Skin irritation	-	0.6625	66.25%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5986	59.86%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6090	60.90%
skin sensitisation	-	0.8579	85.79%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5518	55.18%
Acute Oral Toxicity (c)	III	0.5715	57.15%
Estrogen receptor binding	-	0.8305	83.05%
Androgen receptor binding	-	0.5994	59.94%
Thyroid receptor binding	-	0.7623	76.23%
Glucocorticoid receptor binding	-	0.6450	64.50%
Aromatase binding	-	0.8961	89.61%
PPAR gamma	-	0.7620	76.20%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.7760	77.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.02%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.65%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.29%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	87.18%	93.31%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.98%	90.24%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	86.20%	81.58%
CHEMBL4208	P20618	Proteasome component C5	85.51%	90.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.99%	93.81%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.45%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.82%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.27%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.96%	94.80%

Plants that contains it

• Lysichiton americanus

Cross-Links

• PubChem: 487892
• LOTUS: LTS0244698
• wikiData: Q82098313