2-(4-Fluoro-1H-imidazol-5-yl)ethylamine

Details

• Internal ID: 48bef4c5-c052-4d63-ae89-2ba6a9208def
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > 2-arylethylamines
• IUPAC Name: 2-(4-fluoro-1H-imidazol-5-yl)ethanamine
• SMILES (Canonical): C1=NC(=C(N1)CCN)F
• SMILES (Isomeric): C1=NC(=C(N1)CCN)F
• InChI: InChI=1S/C5H8FN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)
• InChI Key: XUFCIOJVJKPFMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈FN₃
• Molecular Weight: 129.14 g/mol
• Exact Mass: 129.07022543 g/mol
• Topological Polar Surface Area (TPSA): 54.70 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• AKOS006364799
• 2-(4-Fluoro-1H-imidazol-5-yl)ethylamine #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5477	54.77%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5525	55.25%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9656	96.56%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9403	94.03%
P-glycoprotein inhibitior	-	0.9921	99.21%
P-glycoprotein substrate	-	0.8640	86.40%
CYP3A4 substrate	-	0.7338	73.38%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.7241	72.41%
CYP3A4 inhibition	-	0.7321	73.21%
CYP2C9 inhibition	-	0.6480	64.80%
CYP2C19 inhibition	-	0.7874	78.74%
CYP2D6 inhibition	-	0.7789	77.89%
CYP1A2 inhibition	-	0.5247	52.47%
CYP2C8 inhibition	-	0.5721	57.21%
CYP inhibitory promiscuity	-	0.6236	62.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5869	58.69%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.8523	85.23%
Skin irritation	-	0.6907	69.07%
Skin corrosion	-	0.7420	74.20%
Ames mutagenesis	-	0.5582	55.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.5913	59.13%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8335	83.35%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8130	81.30%
Acute Oral Toxicity (c)	III	0.4292	42.92%
Estrogen receptor binding	-	0.8198	81.98%
Androgen receptor binding	-	0.8394	83.94%
Thyroid receptor binding	-	0.7637	76.37%
Glucocorticoid receptor binding	-	0.9208	92.08%
Aromatase binding	-	0.7951	79.51%
PPAR gamma	-	0.8382	83.82%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.8706	87.06%

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	94.82%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.98%	91.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.31%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.73%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.43%	97.23%
CHEMBL4581	P52732	Kinesin-like protein 1	82.98%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	82.91%	94.75%
CHEMBL1952	P04818	Thymidylate synthase	82.91%	93.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.20%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.13%	89.34%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 541569
• NPASS: NPC83489