(Z)-N-(4-Methoxystyryl)formamide

Details

• Internal ID: d845b164-e7be-4644-ae23-cc95227f8f89
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: N-[(Z)-2-(4-methoxyphenyl)ethenyl]formamide
• SMILES (Canonical): COC1=CC=C(C=C1)C=CNC=O
• SMILES (Isomeric): COC1=CC=C(C=C1)/C=C\NC=O
• InChI: InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12)/b7-6-
• InChI Key: SZCZSKMCTGEJKI-SREVYHEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₂
• Molecular Weight: 177.20 g/mol
• Exact Mass: 177.078978594 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 118653-34-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9540	95.40%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7270	72.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9732	97.32%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8161	81.61%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.9522	95.22%
CYP3A4 substrate	-	0.6204	62.04%
CYP2C9 substrate	-	0.7632	76.32%
CYP2D6 substrate	-	0.7926	79.26%
CYP3A4 inhibition	-	0.5592	55.92%
CYP2C9 inhibition	-	0.9503	95.03%
CYP2C19 inhibition	-	0.8853	88.53%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	+	0.5758	57.58%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.5156	51.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6189	61.89%
Carcinogenicity (trinary)	Non-required	0.4482	44.82%
Eye corrosion	-	0.6885	68.85%
Eye irritation	+	0.9657	96.57%
Skin irritation	-	0.5717	57.17%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6097	60.97%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5848	58.48%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	-	0.8221	82.21%
Androgen receptor binding	+	0.6677	66.77%
Thyroid receptor binding	-	0.7195	71.95%
Glucocorticoid receptor binding	-	0.5793	57.93%
Aromatase binding	-	0.6533	65.33%
PPAR gamma	-	0.8703	87.03%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.4137	41.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.85%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.83%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.24%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.09%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	80.50%	94.73%

Plants that contains it

• Haplophyllum tuberculatum

Cross-Links

• PubChem: 11137672
• LOTUS: LTS0076187
• wikiData: Q105264012