Heteromine G

Details

• Internal ID: 66945f19-f490-4ac3-b7c8-527898c4c875
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Aminopyrimidines and derivatives
• IUPAC Name: N-[4-methoxy-2,6-bis(methylamino)pyrimidin-5-yl]-N-methylformamide
• InChI: InChI=1S/C9H15N5O2/c1-10-7-6(14(3)5-15)8(16-4)13-9(11-2)12-7/h5H,1-4H3,(H2,10,11,12,13)
• InChI Key: AYPVLECRVLOFKA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅N₅O₂
• Molecular Weight: 225.25 g/mol
• Exact Mass: 225.12257474 g/mol
• Topological Polar Surface Area (TPSA): 79.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.16
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• N-[4-methoxy-2,6-bis(methylamino)pyrimidin-5-yl]-N-methylformamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9562	95.62%
Caco-2	+	0.5424	54.24%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5923	59.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9330	93.30%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.8264	82.64%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	-	0.5650	56.50%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.9034	90.34%
CYP2C9 inhibition	-	0.9715	97.15%
CYP2C19 inhibition	-	0.9651	96.51%
CYP2D6 inhibition	-	0.9803	98.03%
CYP1A2 inhibition	-	0.5089	50.89%
CYP2C8 inhibition	-	0.8883	88.83%
CYP inhibitory promiscuity	-	0.9682	96.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5987	59.87%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.7004	70.04%
Skin irritation	-	0.8085	80.85%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6618	66.18%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	-	0.9091	90.91%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8598	85.98%
Acute Oral Toxicity (c)	III	0.4670	46.70%
Estrogen receptor binding	-	0.7608	76.08%
Androgen receptor binding	-	0.6938	69.38%
Thyroid receptor binding	+	0.7787	77.87%
Glucocorticoid receptor binding	-	0.7736	77.36%
Aromatase binding	-	0.5750	57.50%
PPAR gamma	-	0.7636	76.36%
Honey bee toxicity	-	0.7423	74.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.8419	84.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.99%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.27%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.88%	96.90%
CHEMBL4072	P07858	Cathepsin B	81.86%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Heterostemma brownii

Cross-Links

• PubChem: 10561164
• LOTUS: LTS0012732
• wikiData: Q104921314