4-(2-Hydroxyethyl)-2-nitrophenol

Details

• Internal ID: e26c738e-4a37-4ac5-a566-195941bfcb9f
• Taxonomy: Benzenoids > Phenols > Nitrophenols
• IUPAC Name: 4-(2-hydroxyethyl)-2-nitrophenol
• SMILES (Canonical): C1=CC(=C(C=C1CCO)[N+](=O)[O-])O
• SMILES (Isomeric): C1=CC(=C(C=C1CCO)[N+](=O)[O-])O
• InChI: InChI=1S/C8H9NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,5,10-11H,3-4H2
• InChI Key: IPWLQQBKTBBLID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO₄
• Molecular Weight: 183.16 g/mol
• Exact Mass: 183.05315777 g/mol
• Topological Polar Surface Area (TPSA): 86.30 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• SCHEMBL6812707
• DTXSID00879435
• 4-(2-hydroxyethyl)-2-nitrophenol
• Benzeneethanol, 4-hydroxy-3-nitro-
• 2-(3-Nitro-4-hydroxyphenyl)ethanol
• EN300-1843294

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9542	95.42%
Caco-2	+	0.6707	67.07%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7332	73.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9228	92.28%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9620	96.20%
CYP3A4 substrate	-	0.6304	63.04%
CYP2C9 substrate	-	0.7901	79.01%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	-	0.8888	88.88%
CYP2C9 inhibition	-	0.5910	59.10%
CYP2C19 inhibition	-	0.7501	75.01%
CYP2D6 inhibition	-	0.8330	83.30%
CYP1A2 inhibition	+	0.6335	63.35%
CYP2C8 inhibition	-	0.7288	72.88%
CYP inhibitory promiscuity	-	0.7481	74.81%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.6342	63.42%
Carcinogenicity (trinary)	Non-required	0.5464	54.64%
Eye corrosion	-	0.9740	97.40%
Eye irritation	+	0.9837	98.37%
Skin irritation	-	0.5944	59.44%
Skin corrosion	-	0.8780	87.80%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7894	78.94%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7364	73.64%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5560	55.60%
Nephrotoxicity	+	0.5651	56.51%
Acute Oral Toxicity (c)	III	0.5955	59.55%
Estrogen receptor binding	-	0.8132	81.32%
Androgen receptor binding	+	0.6338	63.38%
Thyroid receptor binding	-	0.6132	61.32%
Glucocorticoid receptor binding	-	0.6289	62.89%
Aromatase binding	-	0.8351	83.51%
PPAR gamma	+	0.5736	57.36%
Honey bee toxicity	-	0.9331	93.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.5587	55.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.09%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.89%	93.81%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.82%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	86.19%	90.20%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.76%	91.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	84.22%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	83.41%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.41%	95.56%

Plants that contains it

• Viola philippica

Cross-Links

• PubChem: 14520116
• NPASS: NPC79168
• LOTUS: LTS0154317
• wikiData: Q82861544