hydron;2-(1H-imidazol-5-yl)ethanamine

Details

• Internal ID: 0065d2f0-2a6d-45bc-b860-523e6a333cc6
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: hydron;2-(1H-imidazol-5-yl)ethanamine
• SMILES (Canonical): [H+].C1=C(NC=N1)CCN
• SMILES (Isomeric): [H+].C1=C(NC=N1)CCN
• InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1
• InChI Key: NTYJJOPFIAHURM-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀N₃+
• Molecular Weight: 112.15 g/mol
• Exact Mass: 112.087472332 g/mol
• Topological Polar Surface Area (TPSA): 54.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9692	96.92%
Caco-2	+	0.8373	83.73%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6332	63.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.9928	99.28%
P-glycoprotein substrate	-	0.9025	90.25%
CYP3A4 substrate	-	0.7760	77.60%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7523	75.23%
CYP3A4 inhibition	-	0.8894	88.94%
CYP2C9 inhibition	-	0.9072	90.72%
CYP2C19 inhibition	-	0.9545	95.45%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.9056	90.56%
CYP2C8 inhibition	-	0.5818	58.18%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5371	53.71%
Eye corrosion	-	0.9467	94.67%
Eye irritation	-	0.9415	94.15%
Skin irritation	-	0.6043	60.43%
Skin corrosion	-	0.5212	52.12%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5694	56.94%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.8448	84.48%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7693	76.93%
Acute Oral Toxicity (c)	III	0.5796	57.96%
Estrogen receptor binding	-	0.8872	88.72%
Androgen receptor binding	-	0.9113	91.13%
Thyroid receptor binding	-	0.8272	82.72%
Glucocorticoid receptor binding	-	0.8492	84.92%
Aromatase binding	-	0.8038	80.38%
PPAR gamma	-	0.8810	88.10%
Honey bee toxicity	-	0.9088	90.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038469	P24941	CDK2/Cyclin A	95.72%	91.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.88%	90.24%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	86.82%	88.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.78%	97.23%
CHEMBL255	P29275	Adenosine A2b receptor	84.26%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.09%	94.45%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.92%	94.55%

Plants that contains it

• Chelidonium majus
• Gossypium herbaceum
• Phytolacca acinosa
• Spinacia oleracea
• Urtica dioica

Cross-Links

• PubChem: 70180702
• NPASS: NPC111131