Heteromine H

Details

• Internal ID: 7ff23fa3-9d24-43ef-91b6-d60442bb759f
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Aminopyrimidines and derivatives
• IUPAC Name: N-[2-amino-4-methoxy-6-(methylamino)pyrimidin-5-yl]-N-methylformamide
• SMILES (Canonical): CNC1=C(C(=NC(=N1)N)OC)N(C)C=O
• SMILES (Isomeric): CNC1=C(C(=NC(=N1)N)OC)N(C)C=O
• InChI: InChI=1S/C8H13N5O2/c1-10-6-5(13(2)4-14)7(15-3)12-8(9)11-6/h4H,1-3H3,(H3,9,10,11,12)
• InChI Key: WZRMOHGHRQGERS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃N₅O₂
• Molecular Weight: 211.22 g/mol
• Exact Mass: 211.10692467 g/mol
• Topological Polar Surface Area (TPSA): 93.40 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.30
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	-	0.6541	65.41%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4804	48.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9346	93.46%
P-glycoprotein inhibitior	-	0.9708	97.08%
P-glycoprotein substrate	-	0.7106	71.06%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5634	56.34%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.9347	93.47%
CYP2C9 inhibition	-	0.9717	97.17%
CYP2C19 inhibition	-	0.9656	96.56%
CYP2D6 inhibition	-	0.9780	97.80%
CYP1A2 inhibition	-	0.6036	60.36%
CYP2C8 inhibition	-	0.9131	91.31%
CYP inhibitory promiscuity	-	0.9826	98.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5819	58.19%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.5510	55.10%
Skin irritation	-	0.8098	80.98%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4541	45.41%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6130	61.30%
skin sensitisation	-	0.9104	91.04%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.8558	85.58%
Acute Oral Toxicity (c)	III	0.5050	50.50%
Estrogen receptor binding	-	0.7468	74.68%
Androgen receptor binding	-	0.7501	75.01%
Thyroid receptor binding	+	0.7401	74.01%
Glucocorticoid receptor binding	-	0.5919	59.19%
Aromatase binding	+	0.6818	68.18%
PPAR gamma	-	0.7612	76.12%
Honey bee toxicity	-	0.7834	78.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.9011	90.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL4072	P07858	Cathepsin B	81.83%	93.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.08%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.24%	94.73%

Plants that contains it

• Heterostemma brownii
• Tectona grandis

Cross-Links

• PubChem: 10774848
• LOTUS: LTS0237798
• wikiData: Q105337726