Methyl 3-[3-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate

Details

• Internal ID: 700dbb55-d8e4-48a3-b482-2ea146a639e8
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives
• IUPAC Name: methyl 3-[3-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate
• InChI: InChI=1S/C13H18N2O2/c1-10(2)5-6-11-12(15(3)9-14-11)7-8-13(16)17-4/h5,7-9H,6H2,1-4H3
• InChI Key: LFPQYOYKAPGCGM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O₂
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.136827821 g/mol
• Topological Polar Surface Area (TPSA): 44.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.9290	92.90%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4600	46.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5981	59.81%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.6772	67.72%
CYP3A4 substrate	-	0.5224	52.24%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.9081	90.81%
CYP3A4 inhibition	+	0.5098	50.98%
CYP2C9 inhibition	-	0.7181	71.81%
CYP2C19 inhibition	-	0.6810	68.10%
CYP2D6 inhibition	-	0.8305	83.05%
CYP1A2 inhibition	-	0.6984	69.84%
CYP2C8 inhibition	-	0.9190	91.90%
CYP inhibitory promiscuity	+	0.6414	64.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5148	51.48%
Eye corrosion	-	0.9636	96.36%
Eye irritation	-	0.5505	55.05%
Skin irritation	-	0.6494	64.94%
Skin corrosion	-	0.8691	86.91%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3648	36.48%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8416	84.16%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.4607	46.07%
Estrogen receptor binding	-	0.5388	53.88%
Androgen receptor binding	-	0.5307	53.07%
Thyroid receptor binding	-	0.5537	55.37%
Glucocorticoid receptor binding	+	0.8044	80.44%
Aromatase binding	+	0.5719	57.19%
PPAR gamma	-	0.6794	67.94%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8345	83.45%

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	97.56%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.12%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.24%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.52%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.23%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.23%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.18%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.11%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.37%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.60%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.28%	93.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.09%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	80.33%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 126559
• LOTUS: LTS0214553
• wikiData: Q104170897