6-methoxy-N,7,9-trimethyl-purin-9-ium-2-amine

Details

• Internal ID: cd1c8a74-6162-4a37-8740-092fac0d94ff
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones > Hypoxanthines
• IUPAC Name: 6-methoxy-N,7,9-trimethylpurin-9-ium-2-amine
• SMILES (Canonical): CNC1=NC2=C(C(=N1)OC)N(C=[N+]2C)C
• SMILES (Isomeric): CNC1=NC2=C(C(=N1)OC)N(C=[N+]2C)C
• InChI: InChI=1S/C9H14N5O/c1-10-9-11-7-6(8(12-9)15-4)13(2)5-14(7)3/h5H,1-4H3,(H,10,11,12)/q+1
• InChI Key: LZSGIVDLCQPASF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₅O+
• Molecular Weight: 208.24 g/mol
• Exact Mass: 208.11983509 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -0.16
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL1186048
• NCI60_032923
• 6-methoxy-N,7,9-trimethyl-purin-9-ium-2-amine
• N-(6-Methoxy-7,9-dimethyl-7H-9lambda~5~-purin-2-yl)-N-methylamine hydrochloride

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9439	94.39%
Caco-2	-	0.6894	68.94%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5060	50.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8319	83.19%
BSEP inhibitior	-	0.9075	90.75%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.7468	74.68%
CYP3A4 substrate	-	0.5319	53.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8434	84.34%
CYP3A4 inhibition	-	0.8729	87.29%
CYP2C9 inhibition	-	0.9355	93.55%
CYP2C19 inhibition	-	0.9084	90.84%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	+	0.8597	85.97%
CYP2C8 inhibition	-	0.8187	81.87%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5832	58.32%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9440	94.40%
Skin irritation	-	0.7705	77.05%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6586	65.86%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6806	68.06%
skin sensitisation	-	0.9180	91.80%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6171	61.71%
Acute Oral Toxicity (c)	II	0.5399	53.99%
Estrogen receptor binding	-	0.8026	80.26%
Androgen receptor binding	-	0.5791	57.91%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	-	0.8178	81.78%
Aromatase binding	+	0.5833	58.33%
PPAR gamma	-	0.8845	88.45%
Honey bee toxicity	-	0.9025	90.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.7350	73.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.77%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.54%	96.09%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	86.65%	95.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.57%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.24%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.28%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.29%	96.90%

Plants that contains it

• Heterostemma brownii

Cross-Links

• PubChem: 391985
• LOTUS: LTS0114096
• wikiData: Q105160101