N-[(4-hydroxyphenyl)methyl]acetamide

Details

• Internal ID: dfe69b16-930a-47fe-a315-b972bb689a61
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: N-[(4-hydroxyphenyl)methyl]acetamide
• InChI: InChI=1S/C9H11NO2/c1-7(11)10-6-8-2-4-9(12)5-3-8/h2-5,12H,6H2,1H3,(H,10,11)
• InChI Key: KVIZYCBDCWXNOQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₂
• Molecular Weight: 165.19 g/mol
• Exact Mass: 165.078978594 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 34185-04-1
• N-(4-hydroxybenzyl)acetamide
• N-P-Hydroxybenzylacetamide
• CHEMBL445337
• SCHEMBL3612557
• BS-32302

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6202	62.02%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7914	79.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8942	89.42%
P-glycoprotein inhibitior	-	0.9923	99.23%
P-glycoprotein substrate	-	0.7834	78.34%
CYP3A4 substrate	-	0.6271	62.71%
CYP2C9 substrate	+	0.5308	53.08%
CYP2D6 substrate	-	0.8093	80.93%
CYP3A4 inhibition	-	0.8790	87.90%
CYP2C9 inhibition	-	0.9198	91.98%
CYP2C19 inhibition	-	0.8954	89.54%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.8345	83.45%
CYP2C8 inhibition	-	0.9184	91.84%
CYP inhibitory promiscuity	-	0.9015	90.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.5866	58.66%
Eye corrosion	-	0.9721	97.21%
Eye irritation	+	0.9160	91.60%
Skin irritation	-	0.5276	52.76%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8299	82.99%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7722	77.22%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4642	46.42%
Acute Oral Toxicity (c)	III	0.6082	60.82%
Estrogen receptor binding	-	0.8540	85.40%
Androgen receptor binding	-	0.5453	54.53%
Thyroid receptor binding	-	0.8569	85.69%
Glucocorticoid receptor binding	-	0.8956	89.56%
Aromatase binding	-	0.7569	75.69%
PPAR gamma	-	0.8742	87.42%
Honey bee toxicity	-	0.9460	94.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6911	69.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.91%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	86.80%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.07%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.59%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.21%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.20%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.40%	95.56%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 458498
• LOTUS: LTS0052372
• wikiData: Q105146550