alpha-Allenylagmatine

Details

• Internal ID: 94d32e0e-ffdc-4b29-8387-31c70f73dc02
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines
• IUPAC Name: 2-(4-aminohepta-5,6-dienyl)guanidine
• InChI: InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)
• InChI Key: JCEZJHOHMHDSJO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₄
• Molecular Weight: 168.24 g/mol
• Exact Mass: 168.137496527 g/mol
• Topological Polar Surface Area (TPSA): 90.40 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.29
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9408	94.08%
Caco-2	+	0.5947	59.47%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5769	57.69%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9483	94.83%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.8537	85.37%
CYP3A4 substrate	-	0.6112	61.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3875	38.75%
CYP3A4 inhibition	-	0.9130	91.30%
CYP2C9 inhibition	-	0.9333	93.33%
CYP2C19 inhibition	-	0.9247	92.47%
CYP2D6 inhibition	-	0.8438	84.38%
CYP1A2 inhibition	-	0.7982	79.82%
CYP2C8 inhibition	-	0.9411	94.11%
CYP inhibitory promiscuity	-	0.9518	95.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6016	60.16%
Eye corrosion	-	0.9398	93.98%
Eye irritation	-	0.6852	68.52%
Skin irritation	+	0.5092	50.92%
Skin corrosion	+	0.6476	64.76%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6579	65.79%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7227	72.27%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5157	51.57%
Acute Oral Toxicity (c)	II	0.5077	50.77%
Estrogen receptor binding	-	0.7072	70.72%
Androgen receptor binding	-	0.9405	94.05%
Thyroid receptor binding	-	0.6719	67.19%
Glucocorticoid receptor binding	-	0.5684	56.84%
Aromatase binding	-	0.5831	58.31%
PPAR gamma	-	0.6889	68.89%
Honey bee toxicity	-	0.8347	83.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7108	71.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.99%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.08%	95.58%
CHEMBL4040	P28482	MAP kinase ERK2	86.87%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.61%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.18%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.52%	97.29%
CHEMBL3837	P07711	Cathepsin L	84.26%	96.61%
CHEMBL2885	P07451	Carbonic anhydrase III	82.04%	87.45%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	81.05%	98.51%
CHEMBL4581	P52732	Kinesin-like protein 1	80.68%	93.18%
CHEMBL251	P29274	Adenosine A2a receptor	80.51%	94.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 19773255
• LOTUS: LTS0029693
• wikiData: Q105124768