4-[2-(Methoxyamino)ethyl]phenol

Details

• Internal ID: eac64b6c-7ae2-4d66-a94b-88c092eb34b8
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[2-(methoxyamino)ethyl]phenol
• InChI: InChI=1S/C9H13NO2/c1-12-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
• InChI Key: UXSVJBHXACJHOU-UHFFFAOYSA-N
• Popularity: 261 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₂
• Molecular Weight: 167.20 g/mol
• Exact Mass: 167.094628657 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• SCHEMBL2583748
• 4-[2-(methoxyamino)ethyl]phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.9267	92.67%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5882	58.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8845	88.45%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9445	94.45%
P-glycoprotein inhibitior	-	0.9813	98.13%
P-glycoprotein substrate	-	0.5342	53.42%
CYP3A4 substrate	-	0.5634	56.34%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	+	0.4118	41.18%
CYP3A4 inhibition	+	0.6136	61.36%
CYP2C9 inhibition	-	0.8757	87.57%
CYP2C19 inhibition	-	0.8027	80.27%
CYP2D6 inhibition	-	0.7195	71.95%
CYP1A2 inhibition	-	0.5404	54.04%
CYP2C8 inhibition	+	0.6962	69.62%
CYP inhibitory promiscuity	-	0.7603	76.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5310	53.10%
Carcinogenicity (trinary)	Non-required	0.6012	60.12%
Eye corrosion	-	0.8857	88.57%
Eye irritation	+	0.8209	82.09%
Skin irritation	-	0.5547	55.47%
Skin corrosion	-	0.7624	76.24%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7514	75.14%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7835	78.35%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5700	57.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5404	54.04%
Acute Oral Toxicity (c)	III	0.6103	61.03%
Estrogen receptor binding	-	0.7813	78.13%
Androgen receptor binding	+	0.6057	60.57%
Thyroid receptor binding	-	0.7042	70.42%
Glucocorticoid receptor binding	-	0.8623	86.23%
Aromatase binding	-	0.8064	80.64%
PPAR gamma	-	0.8584	85.84%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.9313	93.13%

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	94.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.29%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.14%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.56%	94.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.05%	97.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.67%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.71%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.47%	95.50%

Plants that contains it

• Lyallia kerguelensis

Cross-Links

• PubChem: 20476240
• LOTUS: LTS0149212
• wikiData: Q105281009