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

Details

• Internal ID: a458cd07-7ce9-4d13-a3bf-6d398df14d91
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines
• IUPAC Name: 3-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• SMILES (Canonical): CC(C)C1=CN=C2N1CCCC2
• SMILES (Isomeric): CC(C)C1=CN=C2N1CCCC2
• InChI: InChI=1S/C10H16N2/c1-8(2)9-7-11-10-5-3-4-6-12(9)10/h7-8H,3-6H2,1-2H3
• InChI Key: KLLRPLZFCXKGFP-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: 1.90
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 3-Isopropyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• 3-(propan-2-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine
• SCHEMBL14701605
• DB-287537
• Imidazo[1,2-a]pyridine, 5,6,7,8-tetrahydro-3-(1-methylethyl)-
• Imidazo[1,2-a]pyridine,5,6,7,8-tetrahydro-3-(1-methylethyl)-(9ci)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8135	81.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5242	52.42%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9474	94.74%
P-glycoprotein inhibitior	-	0.9646	96.46%
P-glycoprotein substrate	-	0.8558	85.58%
CYP3A4 substrate	-	0.6904	69.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7924	79.24%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.8272	82.72%
CYP2D6 inhibition	-	0.7301	73.01%
CYP1A2 inhibition	+	0.6662	66.62%
CYP2C8 inhibition	-	0.9778	97.78%
CYP inhibitory promiscuity	-	0.6782	67.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6881	68.81%
Eye corrosion	-	0.9312	93.12%
Eye irritation	-	0.8344	83.44%
Skin irritation	-	0.5936	59.36%
Skin corrosion	-	0.6798	67.98%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	-	0.8697	86.97%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7545	75.45%
Acute Oral Toxicity (c)	III	0.6467	64.67%
Estrogen receptor binding	-	0.8833	88.33%
Androgen receptor binding	-	0.7843	78.43%
Thyroid receptor binding	-	0.7827	78.27%
Glucocorticoid receptor binding	-	0.7301	73.01%
Aromatase binding	-	0.7379	73.79%
PPAR gamma	-	0.8678	86.78%
Honey bee toxicity	-	0.9407	94.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5346	53.46%

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	94.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.48%	98.95%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.55%	95.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.91%	93.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.61%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.36%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.29%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.78%	93.56%

Plants that contains it

• Senna occidentalis

Cross-Links

• PubChem: 9855566
• NPASS: NPC133629
• LOTUS: LTS0182213
• wikiData: Q105142678