2-Hydroxyimino-3-[4-(3-methylbut-2-enoxy)phenyl]propanamide

Details

• Internal ID: d0ff0a9f-3383-4f95-ba93-e410d5ea8b61
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-hydroxyimino-3-[4-(3-methylbut-2-enoxy)phenyl]propanamide
• InChI: InChI=1S/C14H18N2O3/c1-10(2)7-8-19-12-5-3-11(4-6-12)9-13(16-18)14(15)17/h3-7,18H,8-9H2,1-2H3,(H2,15,17)
• InChI Key: MISAITITTDOMKU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₃
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.13174244 g/mol
• Topological Polar Surface Area (TPSA): 84.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7725	77.25%
Blood Brain Barrier	+	0.5371	53.71%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8132	81.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9475	94.75%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9018	90.18%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	+	0.8708	87.08%
P-glycoprotein inhibitior	-	0.9097	90.97%
P-glycoprotein substrate	-	0.8909	89.09%
CYP3A4 substrate	-	0.5176	51.76%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	-	0.8546	85.46%
CYP2C9 inhibition	-	0.8501	85.01%
CYP2C19 inhibition	-	0.6358	63.58%
CYP2D6 inhibition	-	0.8567	85.67%
CYP1A2 inhibition	-	0.6221	62.21%
CYP2C8 inhibition	-	0.7800	78.00%
CYP inhibitory promiscuity	-	0.7028	70.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5751	57.51%
Carcinogenicity (trinary)	Non-required	0.5684	56.84%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8073	80.73%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.6482	64.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4717	47.17%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7005	70.05%
Acute Oral Toxicity (c)	III	0.6534	65.34%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	+	0.6461	64.61%
Thyroid receptor binding	+	0.7416	74.16%
Glucocorticoid receptor binding	+	0.7289	72.89%
Aromatase binding	+	0.7778	77.78%
PPAR gamma	+	0.7995	79.95%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8465	84.65%

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	95.45%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.23%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.53%	90.24%
CHEMBL4208	P20618	Proteasome component C5	93.40%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.75%	90.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.64%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.50%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.48%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.16%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.42%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.94%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.42%	94.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.36%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815739
• LOTUS: LTS0256767
• wikiData: Q104171733