2-(4-Fluoroimidazol-4-yl)ethanamine

Details

• Internal ID: b0c60238-b0ea-4e33-8f2f-fa0c6ee1d896
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles
• IUPAC Name: 2-(4-fluoroimidazol-4-yl)ethanamine
• SMILES (Canonical): C1=NC=NC1(CCN)F
• SMILES (Isomeric): C1=NC=NC1(CCN)F
• InChI: InChI=1S/C5H8FN3/c6-5(1-2-7)3-8-4-9-5/h3-4H,1-2,7H2
• InChI Key: VQOBQYCSCYHAHN-UHFFFAOYSA-N
• Popularity: 1 reference 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): 50.70 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.8153	81.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.6577	65.77%
OATP2B1 inhibitior	-	0.8667	86.67%
OATP1B1 inhibitior	+	0.9592	95.92%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9416	94.16%
P-glycoprotein inhibitior	-	0.9840	98.40%
P-glycoprotein substrate	-	0.8358	83.58%
CYP3A4 substrate	-	0.6965	69.65%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.6613	66.13%
CYP3A4 inhibition	-	0.9352	93.52%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.8862	88.62%
CYP2D6 inhibition	-	0.7865	78.65%
CYP1A2 inhibition	-	0.6068	60.68%
CYP2C8 inhibition	-	0.8205	82.05%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.8615	86.15%
Eye irritation	-	0.8726	87.26%
Skin irritation	-	0.6411	64.11%
Skin corrosion	-	0.5921	59.21%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6281	62.81%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7823	78.23%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6268	62.68%
Acute Oral Toxicity (c)	II	0.4306	43.06%
Estrogen receptor binding	-	0.7725	77.25%
Androgen receptor binding	-	0.8321	83.21%
Thyroid receptor binding	-	0.5851	58.51%
Glucocorticoid receptor binding	-	0.8390	83.90%
Aromatase binding	-	0.8030	80.30%
PPAR gamma	-	0.8177	81.77%
Honey bee toxicity	-	0.7908	79.08%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.9540	95.40%

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	92.43%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.24%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	87.61%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.18%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.94%	91.11%
CHEMBL4581	P52732	Kinesin-like protein 1	85.44%	93.18%
CHEMBL230	P35354	Cyclooxygenase-2	83.86%	89.63%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.46%	91.38%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 68584299
• LOTUS: LTS0259218
• wikiData: Q105291400