Methyl 3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate

Details

• Internal ID: 2743b9e5-58e5-467e-a475-9d890610b34f
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives
• IUPAC Name: methyl 3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate
• SMILES (Canonical): CC(=CCC1=C(N=CN1C)C=CC(=O)OC)C
• SMILES (Isomeric): CC(=CCC1=C(N=CN1C)C=CC(=O)OC)C
• InChI: InChI=1S/C13H18N2O2/c1-10(2)5-7-12-11(14-9-15(12)3)6-8-13(16)17-4/h5-6,8-9H,7H2,1-4H3
• InChI Key: LLJZWVUHEIKSRC-UHFFFAOYSA-N
• Popularity: 0 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	+	0.9909	99.09%
Caco-2	+	0.9007	90.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5411	54.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6229	62.29%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.6797	67.97%
CYP3A4 substrate	-	0.5192	51.92%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.9081	90.81%
CYP3A4 inhibition	-	0.5386	53.86%
CYP2C9 inhibition	-	0.7321	73.21%
CYP2C19 inhibition	-	0.7073	70.73%
CYP2D6 inhibition	-	0.8508	85.08%
CYP1A2 inhibition	-	0.6606	66.06%
CYP2C8 inhibition	-	0.9057	90.57%
CYP inhibitory promiscuity	+	0.6596	65.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5135	51.35%
Eye corrosion	-	0.9599	95.99%
Eye irritation	-	0.6939	69.39%
Skin irritation	-	0.6425	64.25%
Skin corrosion	-	0.8730	87.30%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4100	41.00%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8312	83.12%
Acute Oral Toxicity (c)	III	0.4346	43.46%
Estrogen receptor binding	-	0.5683	56.83%
Androgen receptor binding	-	0.7661	76.61%
Thyroid receptor binding	-	0.5889	58.89%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	+	0.6736	67.36%
PPAR gamma	-	0.6586	65.86%
Honey bee toxicity	-	0.8740	87.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8213	82.13%

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	96.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.19%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.04%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.59%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.42%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155886605
• LOTUS: LTS0128293
• wikiData: Q104171056