4-Methylimidazole

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	621169d3-de55-4dd5-8789-eaf19997892a
Taxonomy	Organoheterocyclic compounds > Azoles > Imidazoles
IUPAC Name	5-methyl-1H-imidazole
SMILES (Canonical)	CC1=CN=CN1
SMILES (Isomeric)	CC1=CN=CN1
InChI	InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
InChI Key	XLSZMDLNRCVEIJ-UHFFFAOYSA-N
Popularity	503 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₄H₆N₂
Molecular Weight	82.10 g/mol
Exact Mass	82.053098200 g/mol
Topological Polar Surface Area (TPSA)	28.70 Å²
XlogP	0.20
Atomic LogP (AlogP)	0.72
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

Top

822-36-6

4-Methyl-1H-imidazole

5-Methyl-1H-imidazole

4(5)-Methylimidazole

1H-Imidazole, 4-methyl-

4-Me-i

5-Methylimidazole

4(or 5)-Methylimidazole

IMIDAZOLE, 4-METHYL-

4-MEI

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.5689	56.89%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4013	40.13%
OATP2B1 inhibitior	-	0.8795	87.95%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8863	88.63%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9698	96.98%
CYP3A4 substrate	-	0.8029	80.29%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.8965	89.65%
CYP2C19 inhibition	-	0.8430	84.30%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8403	84.03%
CYP2C8 inhibition	-	0.8866	88.66%
CYP inhibitory promiscuity	-	0.7857	78.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Warning	0.4922	49.22%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9831	98.31%
Skin irritation	+	0.7927	79.27%
Skin corrosion	+	0.9698	96.98%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7274	72.74%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.9185	91.85%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6959	69.59%
Acute Oral Toxicity (c)	III	0.8277	82.77%
Estrogen receptor binding	-	0.9502	95.02%
Androgen receptor binding	-	0.9335	93.35%
Thyroid receptor binding	-	0.8555	85.55%
Glucocorticoid receptor binding	-	0.9143	91.43%
Aromatase binding	-	0.8832	88.32%
PPAR gamma	-	0.9080	90.80%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.8715	87.15%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	281.8 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.39%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.05%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.39%	91.38%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Asimina parviflora

Atraphaxis spinosa

Baccharis neglecta

Centaurea cuneifolia subsp. cuneifolia

Chondrodendron tomentosum

Erysimum leptophyllum