3-Ethyl-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

Details

• Internal ID: c61f1705-22af-4643-bdf0-6bd705a99143
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines
• IUPAC Name: 3-ethyl-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• InChI: InChI=1S/C10H16N2/c1-3-9-8(2)11-10-6-4-5-7-12(9)10/h3-7H2,1-2H3
• InChI Key: OSLLDMMZAKJNKZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₂
• Molecular Weight: 164.25 g/mol
• Exact Mass: 164.131348519 g/mol
• Topological Polar Surface Area (TPSA): 17.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 3-Ethyl-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• 3-ethyl-2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine
• DTXSID001195898
• AKOS017341538
• DB-287535
• 3-Ethyl-5,6,7,8-tetrahydro-2-methylimidazo[1,2-a]pyridine
• Imidazo[1,2-a]pyridine, 3-ethyl-5,6,7,8-tetrahydro-2-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9178	91.78%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4673	46.73%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9100	91.00%
P-glycoprotein inhibitior	-	0.9517	95.17%
P-glycoprotein substrate	-	0.7697	76.97%
CYP3A4 substrate	-	0.6394	63.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7984	79.84%
CYP3A4 inhibition	-	0.8463	84.63%
CYP2C9 inhibition	-	0.8492	84.92%
CYP2C19 inhibition	-	0.5441	54.41%
CYP2D6 inhibition	-	0.7572	75.72%
CYP1A2 inhibition	+	0.5142	51.42%
CYP2C8 inhibition	-	0.9397	93.97%
CYP inhibitory promiscuity	-	0.5522	55.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7008	70.08%
Eye corrosion	-	0.9674	96.74%
Eye irritation	+	0.7360	73.60%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.7950	79.50%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4461	44.61%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7308	73.08%
Acute Oral Toxicity (c)	III	0.5286	52.86%
Estrogen receptor binding	-	0.8932	89.32%
Androgen receptor binding	-	0.7314	73.14%
Thyroid receptor binding	-	0.7352	73.52%
Glucocorticoid receptor binding	-	0.8738	87.38%
Aromatase binding	-	0.8441	84.41%
PPAR gamma	-	0.8630	86.30%
Honey bee toxicity	-	0.9568	95.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7711	77.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.08%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL3769292	Q9H773	dCTP pyrophosphatase 1	89.38%	94.40%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.24%	93.10%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.99%	95.34%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.76%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.82%	94.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.92%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.40%	97.25%

Plants that contains it

• Senna occidentalis

Cross-Links

• PubChem: 9942237
• NPASS: NPC106705
• LOTUS: LTS0146702
• wikiData: Q105199079