N-(4-hydroxy-3-nitrophenylethyl)acetamide

Details

• Internal ID: 2997252e-8b45-4acb-9ba0-7536566a0c52
• Taxonomy: Benzenoids > Phenols > Nitrophenols
• IUPAC Name: N-[2-(4-hydroxy-3-nitrophenyl)ethyl]acetamide
• InChI: InChI=1S/C10H12N2O4/c1-7(13)11-5-4-8-2-3-10(14)9(6-8)12(15)16/h2-3,6,14H,4-5H2,1H3,(H,11,13)
• InChI Key: LBZQSQYRGCAOJM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₄
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.07970687 g/mol
• Topological Polar Surface Area (TPSA): 95.20 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9281	92.81%
Caco-2	+	0.6266	62.66%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7719	77.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.5671	56.71%
CYP3A4 substrate	-	0.5330	53.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.8048	80.48%
CYP2C9 inhibition	-	0.7452	74.52%
CYP2C19 inhibition	-	0.6234	62.34%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	-	0.7048	70.48%
CYP2C8 inhibition	-	0.7039	70.39%
CYP inhibitory promiscuity	-	0.7467	74.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5068	50.68%
Carcinogenicity (trinary)	Non-required	0.6189	61.89%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.6579	65.79%
Skin irritation	-	0.7389	73.89%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8197	81.97%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8272	82.72%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4644	46.44%
Acute Oral Toxicity (c)	III	0.6887	68.87%
Estrogen receptor binding	-	0.8018	80.18%
Androgen receptor binding	+	0.6841	68.41%
Thyroid receptor binding	-	0.5436	54.36%
Glucocorticoid receptor binding	+	0.6406	64.06%
Aromatase binding	-	0.5395	53.95%
PPAR gamma	-	0.6101	61.01%
Honey bee toxicity	-	0.9552	95.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8241	82.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.72%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.96%	99.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.71%	93.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.34%	94.45%
CHEMBL3959	P16083	Quinone reductase 2	85.98%	89.49%
CHEMBL4208	P20618	Proteasome component C5	85.83%	90.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.13%	94.00%
CHEMBL2535	P11166	Glucose transporter	84.63%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.21%	89.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.89%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.78%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.04%	92.88%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.77%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.46%	96.90%

Plants that contains it

• Viola philippica

Cross-Links

• PubChem: 14778429
• NPASS: NPC15711