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

Details

• Internal ID: f3a80e5d-9d76-4dac-aca4-c95157842513
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines
• IUPAC Name: 2-ethyl-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• SMILES (Canonical): CCC1=C(N2CCCCC2=N1)C
• SMILES (Isomeric): CCC1=C(N2CCCCC2=N1)C
• InChI: InChI=1S/C10H16N2/c1-3-9-8(2)12-7-5-4-6-10(12)11-9/h3-7H2,1-2H3
• InChI Key: CEPVIRSMBYZDAG-UHFFFAOYSA-N
• Popularity: 1 reference 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

• 2-Ethyl-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• 2-ethyl-3-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine
• SCHEMBL10239531
• AKOS017341542
• DB-287531
• Imidazo[1,2-a]pyridine, 2-ethyl-5,6,7,8-tetrahydro-3-methyl-
• Imidazo[1,2-a]pyridine,2-ethyl-5,6,7,8-tetrahydro-3-methyl-(9ci)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9227	92.27%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4673	46.73%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9546	95.46%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8995	89.95%
P-glycoprotein inhibitior	-	0.9397	93.97%
P-glycoprotein substrate	-	0.7594	75.94%
CYP3A4 substrate	-	0.5976	59.76%
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	-	0.9633	96.33%
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	+	0.8048	80.48%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.7950	79.50%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5420	54.20%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5801	58.01%
Acute Oral Toxicity (c)	III	0.5286	52.86%
Estrogen receptor binding	-	0.8600	86.00%
Androgen receptor binding	-	0.7216	72.16%
Thyroid receptor binding	-	0.6846	68.46%
Glucocorticoid receptor binding	-	0.8715	87.15%
Aromatase binding	-	0.8898	88.98%
PPAR gamma	-	0.7781	77.81%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	94.45%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.99%	93.10%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.97%	83.57%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.29%	95.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.12%	97.25%
CHEMBL3769292	Q9H773	dCTP pyrophosphatase 1	86.89%	94.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.27%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.41%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.21%	97.50%

Plants that contains it

• Senna occidentalis

Cross-Links

• PubChem: 9920468
• NPASS: NPC184347
• LOTUS: LTS0061484
• wikiData: Q104955935