1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene

Details

• Internal ID: b8afb9a9-e4cd-4e9c-8b84-c2a4f30172de
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes > Tosyl compounds
• IUPAC Name: 1-[2-methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
• InChI: InChI=1S/C16H17NO5S/c1-12-3-9-15(10-4-12)23(20,21)11-16(22-2)13-5-7-14(8-6-13)17(18)19/h3-10,16H,11H2,1-2H3
• InChI Key: GESQYWJODXSVOU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₅S
• Molecular Weight: 335.40 g/mol
• Exact Mass: 335.08274382 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9626	96.26%
Caco-2	+	0.7168	71.68%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4463	44.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6051	60.51%
P-glycoprotein inhibitior	-	0.7170	71.70%
P-glycoprotein substrate	-	0.9278	92.78%
CYP3A4 substrate	+	0.5239	52.39%
CYP2C9 substrate	-	0.8207	82.07%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	+	0.7159	71.59%
CYP2C9 inhibition	+	0.5984	59.84%
CYP2C19 inhibition	+	0.7930	79.30%
CYP2D6 inhibition	-	0.7633	76.33%
CYP1A2 inhibition	+	0.7194	71.94%
CYP2C8 inhibition	-	0.8939	89.39%
CYP inhibitory promiscuity	+	0.8370	83.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6776	67.76%
Carcinogenicity (trinary)	Non-required	0.5706	57.06%
Eye corrosion	-	0.9220	92.20%
Eye irritation	-	0.8658	86.58%
Skin irritation	-	0.7862	78.62%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4248	42.48%
Micronuclear	+	0.9900	99.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8112	81.12%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7415	74.15%
Acute Oral Toxicity (c)	III	0.5828	58.28%
Estrogen receptor binding	+	0.7728	77.28%
Androgen receptor binding	+	0.5408	54.08%
Thyroid receptor binding	-	0.4874	48.74%
Glucocorticoid receptor binding	-	0.5784	57.84%
Aromatase binding	-	0.6261	62.61%
PPAR gamma	-	0.8043	80.43%
Honey bee toxicity	-	0.7593	75.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.45%	94.73%
CHEMBL2337	P48067	Glycine transporter 1	93.25%	95.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.99%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.03%	94.80%
CHEMBL1255126	O15151	Protein Mdm4	89.53%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.57%	81.88%
CHEMBL2069	P21731	Thromboxane A2 receptor	84.25%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.19%	85.30%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.53%	93.81%
CHEMBL240	Q12809	HERG	83.22%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.60%	94.45%

Plants that contains it

• Cardiospermum corindum

Cross-Links

• PubChem: 13873808
• LOTUS: LTS0110082
• wikiData: Q105007314