Heteromine F

Details

• Internal ID: 7fafa225-03d7-41b6-8713-161e1c6ea904
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines
• IUPAC Name: N-[2-(dimethylamino)-4-methoxy-6-(methylamino)pyrimidin-5-yl]-N-methylformamide
• InChI: InChI=1S/C10H17N5O2/c1-11-8-7(15(4)6-16)9(17-5)13-10(12-8)14(2)3/h6H,1-5H3,(H,11,12,13)
• InChI Key: CAUDDOZPGLIALF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇N₅O₂
• Molecular Weight: 239.27 g/mol
• Exact Mass: 239.13822480 g/mol
• Topological Polar Surface Area (TPSA): 70.60 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• N-[2-(dimethylamino)-4-methoxy-6-(methylamino)pyrimidin-5-yl]-N-methylformamide
• N-(2-(dimethylamino)-4-methoxy-6-(methylamino)pyrimidin-5-yl)-N-methylformamide
• RefChem:145863
• 196090-69-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.6198	61.98%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5541	55.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.7550	75.50%
CYP3A4 substrate	+	0.5189	51.89%
CYP2C9 substrate	-	0.5650	56.50%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.9480	94.80%
CYP2C9 inhibition	-	0.9715	97.15%
CYP2C19 inhibition	-	0.9622	96.22%
CYP2D6 inhibition	-	0.9728	97.28%
CYP1A2 inhibition	+	0.8055	80.55%
CYP2C8 inhibition	-	0.9223	92.23%
CYP inhibitory promiscuity	-	0.9710	97.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6259	62.59%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.7017	70.17%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6622	66.22%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5860	58.60%
skin sensitisation	-	0.9006	90.06%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7977	79.77%
Acute Oral Toxicity (c)	II	0.4832	48.32%
Estrogen receptor binding	-	0.5315	53.15%
Androgen receptor binding	-	0.6978	69.78%
Thyroid receptor binding	+	0.7918	79.18%
Glucocorticoid receptor binding	-	0.6505	65.05%
Aromatase binding	+	0.6424	64.24%
PPAR gamma	-	0.7622	76.22%
Honey bee toxicity	-	0.8063	80.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.7777	77.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.18%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.75%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.17%	95.56%
CHEMBL4072	P07858	Cathepsin B	82.66%	93.67%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

• Heterostemma brownii

Cross-Links

• PubChem: 10610035
• LOTUS: LTS0031296
• wikiData: Q104951935