2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one

Details

• Internal ID: 433ee6e3-f358-4c5c-aae1-64e674fdd663
• Taxonomy: Organoheterocyclic compounds > Triazines > 1,3,5-triazines
• IUPAC Name: 2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one
• InChI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
• InChI Key: NFMIMWNQWAWNDW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅N₅O
• Molecular Weight: 197.24 g/mol
• Exact Mass: 197.12766012 g/mol
• Topological Polar Surface Area (TPSA): 77.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.5363	53.63%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6295	62.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9728	97.28%
P-glycoprotein inhibitior	-	0.9530	95.30%
P-glycoprotein substrate	-	0.7826	78.26%
CYP3A4 substrate	-	0.6795	67.95%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	-	0.9467	94.67%
CYP2C9 inhibition	-	0.8752	87.52%
CYP2C19 inhibition	-	0.8265	82.65%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	+	0.5111	51.11%
CYP2C8 inhibition	-	0.9811	98.11%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4550	45.50%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.5533	55.33%
Skin irritation	-	0.8120	81.20%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7445	74.45%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8359	83.59%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6144	61.44%
Acute Oral Toxicity (c)	III	0.7771	77.71%
Estrogen receptor binding	-	0.8476	84.76%
Androgen receptor binding	-	0.8455	84.55%
Thyroid receptor binding	+	0.6061	60.61%
Glucocorticoid receptor binding	-	0.8112	81.12%
Aromatase binding	-	0.8301	83.01%
PPAR gamma	-	0.8619	86.19%
Honey bee toxicity	-	0.9859	98.59%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.8282	82.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.94%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	92.56%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.75%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.12%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.39%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.98%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.83%	85.30%
CHEMBL1952	P04818	Thymidylate synthase	81.71%	93.53%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.94%	93.56%
CHEMBL4801	P29466	Caspase-1	80.40%	96.85%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16553
• LOTUS: LTS0172710
• wikiData: Q27102992