2-(2-methylpropyl)-5-propan-2-yl-1H-imidazole

Details

• Internal ID: e1762ba2-a3e5-40c4-897c-f8d585f3af26
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles
• IUPAC Name: 2-(2-methylpropyl)-5-propan-2-yl-1H-imidazole
• InChI: InChI=1S/C10H18N2/c1-7(2)5-10-11-6-9(12-10)8(3)4/h6-8H,5H2,1-4H3,(H,11,12)
• InChI Key: UMPRAKALVYBCJZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈N₂
• Molecular Weight: 166.26 g/mol
• Exact Mass: 166.146998583 g/mol
• Topological Polar Surface Area (TPSA): 28.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL20341004

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6035	60.35%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Nucleus	0.4123	41.23%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9023	90.23%
P-glycoprotein inhibitior	-	0.9648	96.48%
P-glycoprotein substrate	-	0.8551	85.51%
CYP3A4 substrate	-	0.7215	72.15%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.9218	92.18%
CYP2C9 inhibition	-	0.8432	84.32%
CYP2C19 inhibition	-	0.7486	74.86%
CYP2D6 inhibition	-	0.8062	80.62%
CYP1A2 inhibition	-	0.5936	59.36%
CYP2C8 inhibition	-	0.9582	95.82%
CYP inhibitory promiscuity	-	0.8831	88.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4306	43.06%
Eye corrosion	-	0.7405	74.05%
Eye irritation	+	0.8923	89.23%
Skin irritation	-	0.5220	52.20%
Skin corrosion	+	0.6901	69.01%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6269	62.69%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	-	0.8460	84.60%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5986	59.86%
Acute Oral Toxicity (c)	III	0.4931	49.31%
Estrogen receptor binding	-	0.9338	93.38%
Androgen receptor binding	-	0.8250	82.50%
Thyroid receptor binding	-	0.7215	72.15%
Glucocorticoid receptor binding	-	0.8450	84.50%
Aromatase binding	-	0.8545	85.45%
PPAR gamma	-	0.8977	89.77%
Honey bee toxicity	-	0.9649	96.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.7761	77.61%

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	93.83%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.69%	88.56%
CHEMBL2581	P07339	Cathepsin D	89.55%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.25%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	88.19%	94.75%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	87.40%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	85.62%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	84.72%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.72%	90.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.57%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.23%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.38%	90.24%

Plants that contains it

• Senna occidentalis

Cross-Links

• PubChem: 9855571
• NPASS: NPC77229