N-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethanimine

Details

• Internal ID: 6a25d239-b9b7-4288-8318-52a0fb200f69
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: N-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethanimine
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)CC=NOC)C
• SMILES (Isomeric): CC(=CCOC1=CC=C(C=C1)CC=NOC)C
• InChI: InChI=1S/C14H19NO2/c1-12(2)9-11-17-14-6-4-13(5-7-14)8-10-15-16-3/h4-7,9-10H,8,11H2,1-3H3
• InChI Key: CCXXKTIUTYWLRV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₂
• Molecular Weight: 233.31 g/mol
• Exact Mass: 233.141578849 g/mol
• Topological Polar Surface Area (TPSA): 30.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8958	89.58%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7254	72.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6760	67.60%
P-glycoprotein inhibitior	-	0.9055	90.55%
P-glycoprotein substrate	-	0.8505	85.05%
CYP3A4 substrate	-	0.5486	54.86%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.7082	70.82%
CYP3A4 inhibition	+	0.6930	69.30%
CYP2C9 inhibition	-	0.8284	82.84%
CYP2C19 inhibition	-	0.6221	62.21%
CYP2D6 inhibition	-	0.9002	90.02%
CYP1A2 inhibition	-	0.6080	60.80%
CYP2C8 inhibition	-	0.6528	65.28%
CYP inhibitory promiscuity	-	0.5405	54.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5674	56.74%
Carcinogenicity (trinary)	Non-required	0.5371	53.71%
Eye corrosion	-	0.9515	95.15%
Eye irritation	+	0.7928	79.28%
Skin irritation	-	0.6942	69.42%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6232	62.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.3645	36.45%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.6259	62.59%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6020	60.20%
Acute Oral Toxicity (c)	III	0.6912	69.12%
Estrogen receptor binding	+	0.5843	58.43%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6261	62.61%
Glucocorticoid receptor binding	-	0.6982	69.82%
Aromatase binding	+	0.7370	73.70%
PPAR gamma	-	0.6033	60.33%
Honey bee toxicity	-	0.8619	86.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8964	89.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.90%	99.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.74%	97.53%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.25%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.17%	90.24%
CHEMBL4208	P20618	Proteasome component C5	87.23%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.44%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.62%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.56%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.38%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.74%	97.09%
CHEMBL240	Q12809	HERG	80.40%	89.76%

Plants that contains it

• Atalantia ceylanica

Cross-Links

• PubChem: 85256041
• LOTUS: LTS0138994
• wikiData: Q104953947