(2S)-2-ethyl-N-[N-[(2R)-2-ethylhexanoyl]carbamimidoyl]hexanamide

Details

• Internal ID: 126ffc0e-f8ea-4e38-a0f2-698db9dcc6fc
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines > Acylguanidines
• IUPAC Name: (2S)-2-ethyl-N-[N-[(2R)-2-ethylhexanoyl]carbamimidoyl]hexanamide
• InChI: InChI=1S/C17H33N3O2/c1-5-9-11-13(7-3)15(21)19-17(18)20-16(22)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3,(H3,18,19,20,21,22)/t13-,14+
• InChI Key: GSMGFNFOHXCTDN-OKILXGFUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₃N₃O₂
• Molecular Weight: 311.50 g/mol
• Exact Mass: 311.25727730 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	+	0.6043	60.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7682	76.82%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7575	75.75%
P-glycoprotein inhibitior	-	0.7351	73.51%
P-glycoprotein substrate	-	0.7190	71.90%
CYP3A4 substrate	-	0.6278	62.78%
CYP2C9 substrate	+	0.6039	60.39%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.9033	90.33%
CYP2C9 inhibition	-	0.6737	67.37%
CYP2C19 inhibition	-	0.7165	71.65%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	-	0.7807	78.07%
CYP2C8 inhibition	-	0.9712	97.12%
CYP inhibitory promiscuity	-	0.8598	85.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6355	63.55%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.6546	65.46%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.9001	90.01%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7001	70.01%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.8477	84.77%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5672	56.72%
Acute Oral Toxicity (c)	III	0.7069	70.69%
Estrogen receptor binding	-	0.4815	48.15%
Androgen receptor binding	-	0.5398	53.98%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	-	0.5717	57.17%
Aromatase binding	+	0.5278	52.78%
PPAR gamma	+	0.5600	56.00%
Honey bee toxicity	-	0.9805	98.05%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9272	92.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.28%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.32%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.53%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.64%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.71%	92.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.55%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.95%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.45%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.28%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	81.97%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.30%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.15%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	80.88%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162987218
• LOTUS: LTS0200285
• wikiData: Q105017353